N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide

C31H36N4O3 — CID 150969452

IUPACN-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccnc(C(=O)NC5CCC(N)CC5)c4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C31H36N4O3/c1-18(2)29-24-15-19(5-11-25(24)35-30(29)21-6-12-27(37-3)28(17-21)38-4)20-13-14-33-26(16-20)31(36)34-23-9-7-22(32)8-10-23/h5-6,11-18,22-23,35H,7-10,32H2,1-4H3,(H,34,36)
InChIKeyLNUJMNINBUJKOT-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.04
Rot. Bonds7

About N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide

N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide (PubChem CID 150969452) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide
PubChem CID150969452
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccnc(C(=O)NC5CCC(N)CC5)c4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C31H36N4O3/c1-18(2)29-24-15-19(5-11-25(24)35-30(29)21-6-12-27(37-3)28(17-21)38-4)20-13-14-33-26(16-20)31(36)34-23-9-7-22(32)8-10-23/h5-6,11-18,22-23,35H,7-10,32H2,1-4H3,(H,34,36)
InChIKeyLNUJMNINBUJKOT-UHFFFAOYSA-N
XLogP6.04
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide (CID 150969452) is N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide is COc1ccc(-c2[nH]c3ccc(-c4ccnc(C(=O)NC5CCC(N)CC5)c4)cc3c2C(C)C)cc1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide?
The InChIKey is LNUJMNINBUJKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-18(2)29-24-15-19(5-11-25(24)35-30(29)21-6-12-27(37-3)28(17-21)38-4)20-13-14-33-26(16-20)31(36)34-23-9-7-22(32)8-10-23/h5-6,11-18,22-23,35H,7-10,32H2,1-4H3,(H,34,36).
What are the key properties of N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide?
N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 150969452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).