(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

C38H35N3O2 — CID 98443707

IUPAC(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1ccc(Cn2cc([C@H](CC(=O)NCc3ccncc3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1
InChIInChI=1S/C38H35N3O2/c1-28-14-16-30(17-15-28)25-41-26-36(34-12-5-6-13-37(34)41)35(23-38(42)40-24-29-18-20-39-21-19-29)32-10-7-11-33(22-32)43-27-31-8-3-2-4-9-31/h2-22,26,35H,23-25,27H2,1H3,(H,40,42)/t35-/m1/s1
InChIKeyYODUIZRMNQGYQY-PGUFJCEWSA-N
MW565.72 g/mol
LogP7.81
Rot. Bonds11

About (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 98443707) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID98443707
Molecular FormulaC38H35N3O2
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC Name(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1ccc(Cn2cc([C@H](CC(=O)NCc3ccncc3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1
InChIInChI=1S/C38H35N3O2/c1-28-14-16-30(17-15-28)25-41-26-36(34-12-5-6-13-37(34)41)35(23-38(42)40-24-29-18-20-39-21-19-29)32-10-7-11-33(22-32)43-27-31-8-3-2-4-9-31/h2-22,26,35H,23-25,27H2,1H3,(H,40,42)/t35-/m1/s1
InChIKeyYODUIZRMNQGYQY-PGUFJCEWSA-N
XLogP7.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (CID 98443707) is (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is Cc1ccc(Cn2cc([C@H](CC(=O)NCc3ccncc3)c3cccc(OCc4ccccc4)c3)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is YODUIZRMNQGYQY-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H35N3O2/c1-28-14-16-30(17-15-28)25-41-26-36(34-12-5-6-13-37(34)41)35(23-38(42)40-24-29-18-20-39-21-19-29)32-10-7-11-33(22-32)43-27-31-8-3-2-4-9-31/h2-22,26,35H,23-25,27H2,1H3,(H,40,42)/t35-/m1/s1.
What are the key properties of (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 565.72 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 98443707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).