2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid

C30H28N4O4 — CID 69198270

IUPAC2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid
SMILESCCC(c1ccc(C(=O)NCC(=O)NC)cc1-c1ccc(C)cc1C(=O)O)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C30H28N4O4/c1-4-20(26-15-33-27-12-18(14-31)6-9-23(26)27)21-10-7-19(29(36)34-16-28(35)32-3)13-24(21)22-8-5-17(2)11-25(22)30(37)38/h5-13,15,20,33H,4,16H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)
InChIKeyHXEUEGRSKJISKP-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid

2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid (PubChem CID 69198270) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid
PubChem CID69198270
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid
SMILESCCC(c1ccc(C(=O)NCC(=O)NC)cc1-c1ccc(C)cc1C(=O)O)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C30H28N4O4/c1-4-20(26-15-33-27-12-18(14-31)6-9-23(26)27)21-10-7-19(29(36)34-16-28(35)32-3)13-24(21)22-8-5-17(2)11-25(22)30(37)38/h5-13,15,20,33H,4,16H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)
InChIKeyHXEUEGRSKJISKP-UHFFFAOYSA-N
XLogP4.73
TPSA135.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid (CID 69198270) is 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid is CCC(c1ccc(C(=O)NCC(=O)NC)cc1-c1ccc(C)cc1C(=O)O)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid?
The InChIKey is HXEUEGRSKJISKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-4-20(26-15-33-27-12-18(14-31)6-9-23(26)27)21-10-7-19(29(36)34-16-28(35)32-3)13-24(21)22-8-5-17(2)11-25(22)30(37)38/h5-13,15,20,33H,4,16H2,1-3H3,(H,32,35)(H,34,36)(H,37,38).
What are the key properties of 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid?
2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid has a molecular weight of 508.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 69198270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).