N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide

C32H33Cl2FN4O2 — CID 57330019

IUPACN-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide
SMILESCC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCN(CC[C@H](NC(=O)c2c[nH]c3ccccc23)c2cccc(F)c2)CC1
InChIInChI=1S/C32H33Cl2FN4O2/c1-32(38-30(40)18-21-9-10-26(33)27(34)17-21)12-15-39(16-13-32)14-11-28(22-5-4-6-23(35)19-22)37-31(41)25-20-36-29-8-3-2-7-24(25)29/h2-10,17,19-20,28,36H,11-16,18H2,1H3,(H,37,41)(H,38,40)/t28-/m0/s1
InChIKeyZERZBVVJEXOCPS-NDEPHWFRSA-N
MW595.55 g/mol
LogP6.69
Rot. Bonds9

About N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide

N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide (PubChem CID 57330019) has the molecular formula C32H33Cl2FN4O2 and a molecular weight of 595.55 g/mol. Its IUPAC name is N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide
PubChem CID57330019
Molecular FormulaC32H33Cl2FN4O2
Molecular Weight595.55 g/mol
Exact Mass594.20
IUPAC NameN-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide
SMILESCC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCN(CC[C@H](NC(=O)c2c[nH]c3ccccc23)c2cccc(F)c2)CC1
InChIInChI=1S/C32H33Cl2FN4O2/c1-32(38-30(40)18-21-9-10-26(33)27(34)17-21)12-15-39(16-13-32)14-11-28(22-5-4-6-23(35)19-22)37-31(41)25-20-36-29-8-3-2-7-24(25)29/h2-10,17,19-20,28,36H,11-16,18H2,1H3,(H,37,41)(H,38,40)/t28-/m0/s1
InChIKeyZERZBVVJEXOCPS-NDEPHWFRSA-N
XLogP6.69
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide (CID 57330019) is N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide is CC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCN(CC[C@H](NC(=O)c2c[nH]c3ccccc23)c2cccc(F)c2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide?
The InChIKey is ZERZBVVJEXOCPS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O2/c1-32(38-30(40)18-21-9-10-26(33)27(34)17-21)12-15-39(16-13-32)14-11-28(22-5-4-6-23(35)19-22)37-31(41)25-20-36-29-8-3-2-7-24(25)29/h2-10,17,19-20,28,36H,11-16,18H2,1H3,(H,37,41)(H,38,40)/t28-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide?
N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide has a molecular weight of 595.55 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 57330019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).