2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide

About 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide

2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide (PubChem CID 17037605) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name	2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide
PubChem CID	17037605
Molecular Formula	C35H41N3O4
Molecular Weight	567.73 g/mol
Exact Mass	567.31
IUPAC Name	2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide
SMILES	COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2)C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)c(OC)c1
InChI	InChI=1S/C35H41N3O4/c1-22-31(25-15-11-12-16-27(25)36-22)32-26(34(32,2)3)20-30(39)38(21-23-13-9-8-10-14-23)35(4,5)33(40)37-28-18-17-24(41-6)19-29(28)42-7/h8-19,26,32,36H,20-21H2,1-7H3,(H,37,40)/t26-,32-/m1/s1
InChIKey	WMJQCBASCCQLGK-HVIPQOSHSA-N
XLogP	7.07
TPSA	83.66 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide?

The IUPAC name of 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide (CID 17037605) is 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide?

The canonical SMILES for 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide is COc1ccc(NC(=O)C(C)(C)N(Cc2ccccc2)C(=O)C[C@@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)c(OC)c1.

What is the InChIKey of 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide?

The InChIKey is WMJQCBASCCQLGK-HVIPQOSHSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-22-31(25-15-11-12-16-27(25)36-22)32-26(34(32,2)3)20-30(39)38(21-23-13-9-8-10-14-23)35(4,5)33(40)37-28-18-17-24(41-6)19-29(28)42-7/h8-19,26,32,36H,20-21H2,1-7H3,(H,37,40)/t26-,32-/m1/s1.

What are the key properties of 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide?

2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide has a molecular weight of 567.73 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 17037605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).