(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

C35H38N6O4 — CID 71455689

IUPAC(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ncccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C35H38N6O4/c1-40-20-16-35(17-21-40,34(45)38-26-12-8-23(9-13-26)10-15-29(42)43)39-33(44)25-11-14-27-28(22-25)41(2)31(32-36-18-5-19-37-32)30(27)24-6-3-4-7-24/h5,8-15,18-19,22,24H,3-4,6-7,16-17,20-21H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b15-10+
InChIKeyQXOLTQXZKXWZCW-XNTDXEJSSA-N
MW606.73 g/mol
LogP5.22
Rot. Bonds8

About (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71455689) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71455689
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ncccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C35H38N6O4/c1-40-20-16-35(17-21-40,34(45)38-26-12-8-23(9-13-26)10-15-29(42)43)39-33(44)25-11-14-27-28(22-25)41(2)31(32-36-18-5-19-37-32)30(27)24-6-3-4-7-24/h5,8-15,18-19,22,24H,3-4,6-7,16-17,20-21H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b15-10+
InChIKeyQXOLTQXZKXWZCW-XNTDXEJSSA-N
XLogP5.22
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71455689) is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ncccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is QXOLTQXZKXWZCW-XNTDXEJSSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-40-20-16-35(17-21-40,34(45)38-26-12-8-23(9-13-26)10-15-29(42)43)39-33(44)25-11-14-27-28(22-25)41(2)31(32-36-18-5-19-37-32)30(27)24-6-3-4-7-24/h5,8-15,18-19,22,24H,3-4,6-7,16-17,20-21H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b15-10+.
What are the key properties of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 606.73 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71455689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).