methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride

C99H102ClN9O7 — CID 157164280

IUPACmethane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride
SMILESC.COC(=O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(C5=CC=NC5)cc4)c3)CC2)cc1.COC(=O)c1ccc(C2CCNCC2)cc1.Cl.O=C(O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(C5=CC=NC5)cc4)c3)CC2)cc1.O=Cc1ccc2c(ccn2Cc2ccc(C3=CC=NC3)cc2)c1
InChIInChI=1S/C33H33N3O2.C32H31N3O2.C20H16N2O.C13H17NO2.CH4.ClH/c1-38-33(37)29-9-7-26(8-10-29)28-13-17-35(18-14-28)22-25-4-11-32-30(20-25)15-19-36(32)23-24-2-5-27(6-3-24)31-12-16-34-21-31;36-32(37)28-8-6-25(7-9-28)27-12-16-34(17-13-27)21-24-3-10-31-29(19-24)14-18-35(31)22-23-1-4-26(5-2-23)30-11-15-33-20-30;23-14-16-3-6-20-18(11-16)8-10-22(20)13-15-1-4-17(5-2-15)19-7-9-21-12-19;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;;/h2-12,15-16,19-20,28H,13-14,17-18,21-23H2,1H3;1-11,14-15,18-19,27H,12-13,16-17,20-22H2,(H,36,37);1-11,14H,12-13H2;2-5,11,14H,6-9H2,1H3;1H4;1H
InChIKeyYRIGRMIGYSLRDF-UHFFFAOYSA-N
MW1565.41 g/mol
LogP19.53
Rot. Bonds20

About methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride

methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride (PubChem CID 157164280) has the molecular formula C99H102ClN9O7 and a molecular weight of 1565.41 g/mol. Its IUPAC name is methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Namemethane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride
PubChem CID157164280
Molecular FormulaC99H102ClN9O7
Molecular Weight1565.41 g/mol
Exact Mass1563.76
IUPAC Namemethane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride
SMILESC.COC(=O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(C5=CC=NC5)cc4)c3)CC2)cc1.COC(=O)c1ccc(C2CCNCC2)cc1.Cl.O=C(O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(C5=CC=NC5)cc4)c3)CC2)cc1.O=Cc1ccc2c(ccn2Cc2ccc(C3=CC=NC3)cc2)c1
InChIInChI=1S/C33H33N3O2.C32H31N3O2.C20H16N2O.C13H17NO2.CH4.ClH/c1-38-33(37)29-9-7-26(8-10-29)28-13-17-35(18-14-28)22-25-4-11-32-30(20-25)15-19-36(32)23-24-2-5-27(6-3-24)31-12-16-34-21-31;36-32(37)28-8-6-25(7-9-28)27-12-16-34(17-13-27)21-24-3-10-31-29(19-24)14-18-35(31)22-23-1-4-26(5-2-23)30-11-15-33-20-30;23-14-16-3-6-20-18(11-16)8-10-22(20)13-15-1-4-17(5-2-15)19-7-9-21-12-19;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;;/h2-12,15-16,19-20,28H,13-14,17-18,21-23H2,1H3;1-11,14-15,18-19,27H,12-13,16-17,20-22H2,(H,36,37);1-11,14H,12-13H2;2-5,11,14H,6-9H2,1H3;1H4;1H
InChIKeyYRIGRMIGYSLRDF-UHFFFAOYSA-N
XLogP19.53
TPSA177.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.41
LogP ≤ 519.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carboxylate;1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carboxylic acid
CID 157721119
lithium;2-O-tert-butyl 8-O-methyl 1,3,4,5-tetrahydroindeno[1,2-c]pyridine-2,8-dicarboxylate;N-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide;methane;methyl 5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid;hydroxide
CID 158666744
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethylindole-5-carboxamide;methane;1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide;1-[(4-propan-2-ylphenyl)methyl]indole-5-carboxamide;1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]indole-5-carboxamide
CID 159271638
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethylindole-5-carboxamide;1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indole-5-carboxamide;1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide;1-[(4-propan-2-ylphenyl)methyl]indole-5-carboxamide
CID 160592513
1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate
CID 161979196
5-carboxy-3-(1-methylpiperidin-4-yl)-1H-indole 5-ethoxycarbonyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-4-yl)-1H-indole
CID 21842736
methyl 4-[[3-(1H-indol-3-yl)propanoyl-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]amino]methyl]benzoate
CID 21987109
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-4-phenylbutan-1-one;4-methylbenzoic acid
CID 67570705
1-(2-Aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride
CID 67664189
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67812997
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67815209

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride?
The IUPAC name of methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride (CID 157164280) is methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride is C.COC(=O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(C5=CC=NC5)cc4)c3)CC2)cc1.COC(=O)c1ccc(C2CCNCC2)cc1.Cl.O=C(O)c1ccc(C2CCN(Cc3ccc4c(ccn4Cc4ccc(C5=CC=NC5)cc4)c3)CC2)cc1.O=Cc1ccc2c(ccn2Cc2ccc(C3=CC=NC3)cc2)c1.
What is the InChIKey of methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride?
The InChIKey is YRIGRMIGYSLRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2.C32H31N3O2.C20H16N2O.C13H17NO2.CH4.ClH/c1-38-33(37)29-9-7-26(8-10-29)28-13-17-35(18-14-28)22-25-4-11-32-30(20-25)15-19-36(32)23-24-2-5-27(6-3-24)31-12-16-34-21-31;36-32(37)28-8-6-25(7-9-28)27-12-16-34(17-13-27)21-24-3-10-31-29(19-24)14-18-35(31)22-23-1-4-26(5-2-23)30-11-15-33-20-30;23-14-16-3-6-20-18(11-16)8-10-22(20)13-15-1-4-17(5-2-15)19-7-9-21-12-19;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;;/h2-12,15-16,19-20,28H,13-14,17-18,21-23H2,1H3;1-11,14-15,18-19,27H,12-13,16-17,20-22H2,(H,36,37);1-11,14H,12-13H2;2-5,11,14H,6-9H2,1H3;1H4;1H.
What are the key properties of methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride?
methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride has a molecular weight of 1565.41 g/mol, XLogP of 19.53, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-piperidin-4-ylbenzoate;methyl 4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoate;1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indole-5-carbaldehyde;4-[1-[[1-[[4-(2H-pyrrol-3-yl)phenyl]methyl]indol-5-yl]methyl]piperidin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 157164280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).