(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

C35H33N3O2 — CID 174500180

IUPAC(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1[C@H](c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C35H33N3O2/c1-35(23-36,34(39)38-20-18-25(19-21-38)30-22-37-31-16-7-5-13-27(30)31)33(29-14-6-8-17-32(29)40-2)28-15-9-11-24-10-3-4-12-26(24)28/h3-17,22,25,33,37H,18-21H2,1-2H3/t33-,35?/m0/s1
InChIKeyLPERUNYDEPYPQR-ITLBEBSESA-N
MW527.67 g/mol
LogP7.40
Rot. Bonds6

About (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (PubChem CID 174500180) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
PubChem CID174500180
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC Name(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1[C@H](c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C35H33N3O2/c1-35(23-36,34(39)38-20-18-25(19-21-38)30-22-37-31-16-7-5-13-27(30)31)33(29-14-6-8-17-32(29)40-2)28-15-9-11-24-10-3-4-12-26(24)28/h3-17,22,25,33,37H,18-21H2,1-2H3/t33-,35?/m0/s1
InChIKeyLPERUNYDEPYPQR-ITLBEBSESA-N
XLogP7.40
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The IUPAC name of (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (CID 174500180) is (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The canonical SMILES for (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is COc1ccccc1[C@H](c1cccc2ccccc12)C(C)(C#N)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The InChIKey is LPERUNYDEPYPQR-ITLBEBSESA-N. The full InChI is InChI=1S/C35H33N3O2/c1-35(23-36,34(39)38-20-18-25(19-21-38)30-22-37-31-16-7-5-13-27(30)31)33(29-14-6-8-17-32(29)40-2)28-15-9-11-24-10-3-4-12-26(24)28/h3-17,22,25,33,37H,18-21H2,1-2H3/t33-,35?/m0/s1.
What are the key properties of (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile has a molecular weight of 527.67 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 174500180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).