2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide

C27H27ClN4O2 — CID 10457639

IUPAC2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C27H27ClN4O2/c1-27(17-20-18-30-24-10-6-5-9-23(20)24,25(33)29-16-15-19-7-3-2-4-8-19)32-26(34)31-22-13-11-21(28)12-14-22/h2-14,18,30H,15-17H2,1H3,(H,29,33)(H2,31,32,34)
InChIKeyTVQLWHYXBOTZLE-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.30
Rot. Bonds8

About 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide

2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide (PubChem CID 10457639) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide
PubChem CID10457639
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C27H27ClN4O2/c1-27(17-20-18-30-24-10-6-5-9-23(20)24,25(33)29-16-15-19-7-3-2-4-8-19)32-26(34)31-22-13-11-21(28)12-14-22/h2-14,18,30H,15-17H2,1H3,(H,29,33)(H2,31,32,34)
InChIKeyTVQLWHYXBOTZLE-UHFFFAOYSA-N
XLogP5.30
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide (CID 10457639) is 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide is CC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide?
The InChIKey is TVQLWHYXBOTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-27(17-20-18-30-24-10-6-5-9-23(20)24,25(33)29-16-15-19-7-3-2-4-8-19)32-26(34)31-22-13-11-21(28)12-14-22/h2-14,18,30H,15-17H2,1H3,(H,29,33)(H2,31,32,34).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide?
2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide has a molecular weight of 474.99 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 10457639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).