3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide

C33H34ClFN4O4 — CID 130300132

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NC(C)c3ccccc3)cc12
InChIInChI=1S/C33H34ClFN4O4/c1-20(2)39(18-30(41)36-16-25-11-8-12-28(34)32(25)35)31(42)19-38-17-27(22(4)40)26-15-24(13-14-29(26)38)33(43)37-21(3)23-9-6-5-7-10-23/h5-15,17,20-21H,16,18-19H2,1-4H3,(H,36,41)(H,37,43)
InChIKeyHCFSZHHOTGBFHM-UHFFFAOYSA-N
MW605.11 g/mol
LogP5.68
Rot. Bonds11

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide (PubChem CID 130300132) has the molecular formula C33H34ClFN4O4 and a molecular weight of 605.11 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide
PubChem CID130300132
Molecular FormulaC33H34ClFN4O4
Molecular Weight605.11 g/mol
Exact Mass604.23
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NC(C)c3ccccc3)cc12
InChIInChI=1S/C33H34ClFN4O4/c1-20(2)39(18-30(41)36-16-25-11-8-12-28(34)32(25)35)31(42)19-38-17-27(22(4)40)26-15-24(13-14-29(26)38)33(43)37-21(3)23-9-6-5-7-10-23/h5-15,17,20-21H,16,18-19H2,1-4H3,(H,36,41)(H,37,43)
InChIKeyHCFSZHHOTGBFHM-UHFFFAOYSA-N
XLogP5.68
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide (CID 130300132) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NC(C)c3ccccc3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide?
The InChIKey is HCFSZHHOTGBFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O4/c1-20(2)39(18-30(41)36-16-25-11-8-12-28(34)32(25)35)31(42)19-38-17-27(22(4)40)26-15-24(13-14-29(26)38)33(43)37-21(3)23-9-6-5-7-10-23/h5-15,17,20-21H,16,18-19H2,1-4H3,(H,36,41)(H,37,43).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide has a molecular weight of 605.11 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide is sourced from PubChem (CID 130300132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).