4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone

C95H102N12O7 — CID 159054339

IUPAC4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cn2c3c(c4cc(N5CCCC5)ccc42)CN(C)CC3)cc1.CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)ON)cc2)C1.CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(C(C)=O)CC3)cc1.CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2cccc(OC)c2)CC3)cc1
InChIInChI=1S/C28H29N3O2.C25H29N3O.C22H23N3O2.C20H21N3O2/c1-29-28(32)22-12-10-20(11-13-22)18-31-26-9-4-3-8-24(26)25-19-30(15-14-27(25)31)17-21-6-5-7-23(16-21)33-2;1-18(29)20-7-5-19(6-8-20)16-28-24-10-9-21(27-12-3-4-13-27)15-22(24)23-17-26(2)14-11-25(23)28;1-15(26)24-12-11-21-19(14-24)18-5-3-4-6-20(18)25(21)13-16-7-9-17(10-8-16)22(27)23-2;1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)25-21/h3-13,16H,14-15,17-19H2,1-2H3,(H,29,32);5-10,15H,3-4,11-14,16-17H2,1-2H3;3-10H,11-14H2,1-2H3,(H,23,27);2-9H,10-13,21H2,1H3
InChIKeyJXQZVFNYYQISRC-UHFFFAOYSA-N
MW1523.94 g/mol
LogP14.76
Rot. Bonds16

About 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone

4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone (PubChem CID 159054339) has the molecular formula C95H102N12O7 and a molecular weight of 1523.94 g/mol. Its IUPAC name is 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone
PubChem CID159054339
Molecular FormulaC95H102N12O7
Molecular Weight1523.94 g/mol
Exact Mass1522.80
IUPAC Name4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cn2c3c(c4cc(N5CCCC5)ccc42)CN(C)CC3)cc1.CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)ON)cc2)C1.CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(C(C)=O)CC3)cc1.CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2cccc(OC)c2)CC3)cc1
InChIInChI=1S/C28H29N3O2.C25H29N3O.C22H23N3O2.C20H21N3O2/c1-29-28(32)22-12-10-20(11-13-22)18-31-26-9-4-3-8-24(26)25-19-30(15-14-27(25)31)17-21-6-5-7-23(16-21)33-2;1-18(29)20-7-5-19(6-8-20)16-28-24-10-9-21(27-12-3-4-13-27)15-22(24)23-17-26(2)14-11-25(23)28;1-15(26)24-12-11-21-19(14-24)18-5-3-4-6-20(18)25(21)13-16-7-9-17(10-8-16)22(27)23-2;1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)25-21/h3-13,16H,14-15,17-19H2,1-2H3,(H,29,32);5-10,15H,3-4,11-14,16-17H2,1-2H3;3-10H,11-14H2,1-2H3,(H,23,27);2-9H,10-13,21H2,1H3
InChIKeyJXQZVFNYYQISRC-UHFFFAOYSA-N
XLogP14.76
TPSA189.81 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.94
LogP ≤ 514.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone with MolForge

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Related Compounds

4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
CID 70800165
1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
CID 159857118
1-fluoro-2-hydroperoxyethyne;N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
CID 53394750
4-[[2-[2-(2-aminoethoxy)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 164771737
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688280
(E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
CID 141259069
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
[5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 53160743
10-[(3,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylacridin-9-one
CID 56639627
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 89188498

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone?
The IUPAC name of 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone (CID 159054339) is 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone?
The canonical SMILES for 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone is CC(=O)c1ccc(Cn2c3c(c4cc(N5CCCC5)ccc42)CN(C)CC3)cc1.CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)ON)cc2)C1.CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(C(C)=O)CC3)cc1.CNC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2cccc(OC)c2)CC3)cc1.
What is the InChIKey of 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone?
The InChIKey is JXQZVFNYYQISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2.C25H29N3O.C22H23N3O2.C20H21N3O2/c1-29-28(32)22-12-10-20(11-13-22)18-31-26-9-4-3-8-24(26)25-19-30(15-14-27(25)31)17-21-6-5-7-23(16-21)33-2;1-18(29)20-7-5-19(6-8-20)16-28-24-10-9-21(27-12-3-4-13-27)15-22(24)23-17-26(2)14-11-25(23)28;1-15(26)24-12-11-21-19(14-24)18-5-3-4-6-20(18)25(21)13-16-7-9-17(10-8-16)22(27)23-2;1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)25-21/h3-13,16H,14-15,17-19H2,1-2H3,(H,29,32);5-10,15H,3-4,11-14,16-17H2,1-2H3;3-10H,11-14H2,1-2H3,(H,23,27);2-9H,10-13,21H2,1H3.
What are the key properties of 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone?
4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone has a molecular weight of 1523.94 g/mol, XLogP of 14.76, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159054339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).