(E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C34H36N4O5 — CID 71455684

IUPAC(E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)nc1
InChIInChI=1S/C34H36N4O5/c1-34(2,33(42)36-24-13-9-21(10-14-24)11-18-29(39)40)37-32(41)23-12-16-26-28(19-23)38(3)31(30(26)22-7-5-6-8-22)27-17-15-25(43-4)20-35-27/h9-20,22H,5-8H2,1-4H3,(H,36,42)(H,37,41)(H,39,40)/b18-11+
InChIKeyKZFLORMCJWRBTO-WOJGMQOQSA-N
MW580.69 g/mol
LogP6.15
Rot. Bonds9

About (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71455684) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID71455684
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name(E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)nc1
InChIInChI=1S/C34H36N4O5/c1-34(2,33(42)36-24-13-9-21(10-14-24)11-18-29(39)40)37-32(41)23-12-16-26-28(19-23)38(3)31(30(26)22-7-5-6-8-22)27-17-15-25(43-4)20-35-27/h9-20,22H,5-8H2,1-4H3,(H,36,42)(H,37,41)(H,39,40)/b18-11+
InChIKeyKZFLORMCJWRBTO-WOJGMQOQSA-N
XLogP6.15
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 71455684) is (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)nc1.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KZFLORMCJWRBTO-WOJGMQOQSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-34(2,33(42)36-24-13-9-21(10-14-24)11-18-29(39)40)37-32(41)23-12-16-26-28(19-23)38(3)31(30(26)22-7-5-6-8-22)27-17-15-25(43-4)20-35-27/h9-20,22H,5-8H2,1-4H3,(H,36,42)(H,37,41)(H,39,40)/b18-11+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 580.69 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71455684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).