5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide

C31H33ClN4O2 — CID 11785856

IUPAC5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide
SMILESCC(C)(CN1CCCC1)c1ccc(NC(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2)cc1
InChIInChI=1S/C31H33ClN4O2/c1-31(2,20-36-16-6-7-17-36)23-10-13-25(14-11-23)33-30(38)28(21-8-4-3-5-9-21)35-29(37)27-19-22-18-24(32)12-15-26(22)34-27/h3-5,8-15,18-19,28,34H,6-7,16-17,20H2,1-2H3,(H,33,38)(H,35,37)
InChIKeyYEJJKVLDFJRLQG-UHFFFAOYSA-N
MW529.08 g/mol
LogP6.30
Rot. Bonds8

About 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide

5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide (PubChem CID 11785856) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide
PubChem CID11785856
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide
SMILESCC(C)(CN1CCCC1)c1ccc(NC(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2)cc1
InChIInChI=1S/C31H33ClN4O2/c1-31(2,20-36-16-6-7-17-36)23-10-13-25(14-11-23)33-30(38)28(21-8-4-3-5-9-21)35-29(37)27-19-22-18-24(32)12-15-26(22)34-27/h3-5,8-15,18-19,28,34H,6-7,16-17,20H2,1-2H3,(H,33,38)(H,35,37)
InChIKeyYEJJKVLDFJRLQG-UHFFFAOYSA-N
XLogP6.30
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide (CID 11785856) is 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide is CC(C)(CN1CCCC1)c1ccc(NC(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c2ccccc2)cc1.
What is the InChIKey of 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide?
The InChIKey is YEJJKVLDFJRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-31(2,20-36-16-6-7-17-36)23-10-13-25(14-11-23)33-30(38)28(21-8-4-3-5-9-21)35-29(37)27-19-22-18-24(32)12-15-26(22)34-27/h3-5,8-15,18-19,28,34H,6-7,16-17,20H2,1-2H3,(H,33,38)(H,35,37).
What are the key properties of 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide?
5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide has a molecular weight of 529.08 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)anilino]-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11785856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).