3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate

C86H74Cl5N9O7 — CID 158772665

IUPAC3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate
SMILESCOC(=O)/C=C/c1cc(Cl)c2[nH]ccc2c1.COC(=O)CC(c1ccccc1)c1cc(Cl)c2[nH]ccc2c1.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CC(=O)OC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CCO)c3ccccc3)cc12
InChIInChI=1S/C19H18ClN3.C19H15ClN2O2.C18H15ClN2O.C18H16ClNO2.C12H10ClNO2/c1-21-9-8-15(13-6-4-3-5-7-13)14-10-16-18(22-2)12-23-19(16)17(20)11-14;1-21-17-11-22-19-15(17)8-13(9-16(19)20)14(10-18(23)24-2)12-6-4-3-5-7-12;1-20-17-11-21-18-15(17)9-13(10-16(18)19)14(7-8-22)12-5-3-2-4-6-12;1-22-17(21)11-15(12-5-3-2-4-6-12)14-9-13-7-8-20-18(13)16(19)10-14;1-16-11(15)3-2-8-6-9-4-5-14-12(9)10(13)7-8/h3-7,10-12,15,21,23H,8-9H2,1H3;3-9,11,14,22H,10H2,2H3;2-6,9-11,14,21-22H,7-8H2;2-10,15,20H,11H2,1H3;2-7,14H,1H3/b;;;;3-2+
InChIKeyIQBLCUUFFLOMPG-HSKGZMRHSA-N
MW1522.86 g/mol
LogP22.59
Rot. Bonds19

About 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate

3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate (PubChem CID 158772665) has the molecular formula C86H74Cl5N9O7 and a molecular weight of 1522.86 g/mol. Its IUPAC name is 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate
PubChem CID158772665
Molecular FormulaC86H74Cl5N9O7
Molecular Weight1522.86 g/mol
Exact Mass1519.42
IUPAC Name3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate
SMILESCOC(=O)/C=C/c1cc(Cl)c2[nH]ccc2c1.COC(=O)CC(c1ccccc1)c1cc(Cl)c2[nH]ccc2c1.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CC(=O)OC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CCO)c3ccccc3)cc12
InChIInChI=1S/C19H18ClN3.C19H15ClN2O2.C18H15ClN2O.C18H16ClNO2.C12H10ClNO2/c1-21-9-8-15(13-6-4-3-5-7-13)14-10-16-18(22-2)12-23-19(16)17(20)11-14;1-21-17-11-22-19-15(17)8-13(9-16(19)20)14(10-18(23)24-2)12-6-4-3-5-7-12;1-20-17-11-21-18-15(17)9-13(10-16(18)19)14(7-8-22)12-5-3-2-4-6-12;1-22-17(21)11-15(12-5-3-2-4-6-12)14-9-13-7-8-20-18(13)16(19)10-14;1-16-11(15)3-2-8-6-9-4-5-14-12(9)10(13)7-8/h3-7,10-12,15,21,23H,8-9H2,1H3;3-9,11,14,22H,10H2,2H3;2-6,9-11,14,21-22H,7-8H2;2-10,15,20H,11H2,1H3;2-7,14H,1H3/b;;;;3-2+
InChIKeyIQBLCUUFFLOMPG-HSKGZMRHSA-N
XLogP22.59
TPSA203.19 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.86
LogP ≤ 522.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate with MolForge

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Related Compounds

methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
CID 59831607
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
3-(7-methoxy-1H-indazol-5-yl)-N-methyl-3-phenylpropan-1-amine
CID 59831836
1H-indole;methyl 3-indol-1-yl-3-phenylpropanoate;methyl (E)-3-phenylprop-2-enoate
CID 159439369
3-(4-methoxy-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 25261735
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
N-methyl-3,3-diphenylpropan-1-amine;hydrochloride
CID 21467371
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674007
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate?
The IUPAC name of 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate (CID 158772665) is 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate.
What is the SMILES notation for 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate?
The canonical SMILES for 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate is COC(=O)/C=C/c1cc(Cl)c2[nH]ccc2c1.COC(=O)CC(c1ccccc1)c1cc(Cl)c2[nH]ccc2c1.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CC(=O)OC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CCNC)c3ccccc3)cc12.[C-]#[N+]c1c[nH]c2c(Cl)cc(C(CCO)c3ccccc3)cc12.
What is the InChIKey of 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate?
The InChIKey is IQBLCUUFFLOMPG-HSKGZMRHSA-N. The full InChI is InChI=1S/C19H18ClN3.C19H15ClN2O2.C18H15ClN2O.C18H16ClNO2.C12H10ClNO2/c1-21-9-8-15(13-6-4-3-5-7-13)14-10-16-18(22-2)12-23-19(16)17(20)11-14;1-21-17-11-22-19-15(17)8-13(9-16(19)20)14(10-18(23)24-2)12-6-4-3-5-7-12;1-20-17-11-21-18-15(17)9-13(10-16(18)19)14(7-8-22)12-5-3-2-4-6-12;1-22-17(21)11-15(12-5-3-2-4-6-12)14-9-13-7-8-20-18(13)16(19)10-14;1-16-11(15)3-2-8-6-9-4-5-14-12(9)10(13)7-8/h3-7,10-12,15,21,23H,8-9H2,1H3;3-9,11,14,22H,10H2,2H3;2-6,9-11,14,21-22H,7-8H2;2-10,15,20H,11H2,1H3;2-7,14H,1H3/b;;;;3-2+.
What are the key properties of 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate?
3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate has a molecular weight of 1522.86 g/mol, XLogP of 22.59, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate is sourced from PubChem (CID 158772665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).