3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide

C30H32ClF2N5O4 — CID 118322410

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NCC3CCNC3)ccc12
InChIInChI=1S/C30H32ClF2N5O4/c1-17(39)23-15-37(25-9-19(5-6-22(23)25)29(41)35-12-18-7-8-34-11-18)16-27(40)38-14-21(32)10-26(38)30(42)36-13-20-3-2-4-24(31)28(20)33/h2-6,9,15,18,21,26,34H,7-8,10-14,16H2,1H3,(H,35,41)(H,36,42)/t18?,21-,26+/m1/s1
InChIKeyHJGDKUVMXFFABB-JIYXOCSMSA-N
MW600.07 g/mol
LogP3.23
Rot. Bonds9

About 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide

3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide (PubChem CID 118322410) has the molecular formula C30H32ClF2N5O4 and a molecular weight of 600.07 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide
PubChem CID118322410
Molecular FormulaC30H32ClF2N5O4
Molecular Weight600.07 g/mol
Exact Mass599.21
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NCC3CCNC3)ccc12
InChIInChI=1S/C30H32ClF2N5O4/c1-17(39)23-15-37(25-9-19(5-6-22(23)25)29(41)35-12-18-7-8-34-11-18)16-27(40)38-14-21(32)10-26(38)30(42)36-13-20-3-2-4-24(31)28(20)33/h2-6,9,15,18,21,26,34H,7-8,10-14,16H2,1H3,(H,35,41)(H,36,42)/t18?,21-,26+/m1/s1
InChIKeyHJGDKUVMXFFABB-JIYXOCSMSA-N
XLogP3.23
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.07
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide (CID 118322410) is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)NCC3CCNC3)ccc12.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide?
The InChIKey is HJGDKUVMXFFABB-JIYXOCSMSA-N. The full InChI is InChI=1S/C30H32ClF2N5O4/c1-17(39)23-15-37(25-9-19(5-6-22(23)25)29(41)35-12-18-7-8-34-11-18)16-27(40)38-14-21(32)10-26(38)30(42)36-13-20-3-2-4-24(31)28(20)33/h2-6,9,15,18,21,26,34H,7-8,10-14,16H2,1H3,(H,35,41)(H,36,42)/t18?,21-,26+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide?
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide has a molecular weight of 600.07 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-(pyrrolidin-3-ylmethyl)indole-6-carboxamide is sourced from PubChem (CID 118322410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).