(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide

C31H35N5O3 — CID 122181321

IUPAC(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide
SMILESCOc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIInChI=1S/C31H35N5O3/c1-39-25-13-11-24(12-14-25)35-30(38)36-28(18-22-19-33-27-10-4-3-9-26(22)27)29(37)34-21-31(15-5-2-6-16-31)23-8-7-17-32-20-23/h3-4,7-14,17,19-20,28,33H,2,5-6,15-16,18,21H2,1H3,(H,34,37)(H2,35,36,38)/t28-/m1/s1
InChIKeyINNVRNIOVHJSQS-MUUNZHRXSA-N
MW525.65 g/mol
LogP5.32
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide

(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide (PubChem CID 122181321) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide
PubChem CID122181321
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide
SMILESCOc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIInChI=1S/C31H35N5O3/c1-39-25-13-11-24(12-14-25)35-30(38)36-28(18-22-19-33-27-10-4-3-9-26(22)27)29(37)34-21-31(15-5-2-6-16-31)23-8-7-17-32-20-23/h3-4,7-14,17,19-20,28,33H,2,5-6,15-16,18,21H2,1H3,(H,34,37)(H2,35,36,38)/t28-/m1/s1
InChIKeyINNVRNIOVHJSQS-MUUNZHRXSA-N
XLogP5.32
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide (CID 122181321) is (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide is COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide?
The InChIKey is INNVRNIOVHJSQS-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-39-25-13-11-24(12-14-25)35-30(38)36-28(18-22-19-33-27-10-4-3-9-26(22)27)29(37)34-21-31(15-5-2-6-16-31)23-8-7-17-32-20-23/h3-4,7-14,17,19-20,28,33H,2,5-6,15-16,18,21H2,1H3,(H,34,37)(H2,35,36,38)/t28-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide?
(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide has a molecular weight of 525.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 122181321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).