2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C28H30ClFN4O4 — CID 138636225

IUPAC2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N3CCCC3O)cc12
InChIInChI=1S/C28H30ClFN4O4/c1-17(35)22-14-32(24-10-9-20(12-21(22)24)33-11-3-6-26(33)37)16-27(38)34(19-7-8-19)15-25(36)31-13-18-4-2-5-23(29)28(18)30/h2,4-5,9-10,12,14,19,26,37H,3,6-8,11,13,15-16H2,1H3,(H,31,36)
InChIKeyNVLWUWDTLPOINV-UHFFFAOYSA-N
MW541.02 g/mol
LogP3.86
Rot. Bonds9

About 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 138636225) has the molecular formula C28H30ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID138636225
Molecular FormulaC28H30ClFN4O4
Molecular Weight541.02 g/mol
Exact Mass540.19
IUPAC Name2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N3CCCC3O)cc12
InChIInChI=1S/C28H30ClFN4O4/c1-17(35)22-14-32(24-10-9-20(12-21(22)24)33-11-3-6-26(33)37)16-27(38)34(19-7-8-19)15-25(36)31-13-18-4-2-5-23(29)28(18)30/h2,4-5,9-10,12,14,19,26,37H,3,6-8,11,13,15-16H2,1H3,(H,31,36)
InChIKeyNVLWUWDTLPOINV-UHFFFAOYSA-N
XLogP3.86
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 138636225) is 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N3CCCC3O)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is NVLWUWDTLPOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O4/c1-17(35)22-14-32(24-10-9-20(12-21(22)24)33-11-3-6-26(33)37)16-27(38)34(19-7-8-19)15-25(36)31-13-18-4-2-5-23(29)28(18)30/h2,4-5,9-10,12,14,19,26,37H,3,6-8,11,13,15-16H2,1H3,(H,31,36).
What are the key properties of 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 541.02 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 138636225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).