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

C37H41N5O5 — CID 71450298

IUPAC(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)CC4)cc3n2C)nc1
InChIInChI=1S/C37H41N5O5/c1-41-20-18-37(19-21-41,36(46)39-27-12-8-24(9-13-27)10-17-32(43)44)40-35(45)26-11-15-29-31(22-26)42(2)34(33(29)25-6-4-5-7-25)30-16-14-28(47-3)23-38-30/h8-17,22-23,25H,4-7,18-21H2,1-3H3,(H,39,46)(H,40,45)(H,43,44)/b17-10+
InChIKeyOLSGVTORFMQYSS-LICLKQGHSA-N
MW635.77 g/mol
LogP5.84
Rot. Bonds9

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

(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450298) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450298
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Name(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)CC4)cc3n2C)nc1
InChIInChI=1S/C37H41N5O5/c1-41-20-18-37(19-21-41,36(46)39-27-12-8-24(9-13-27)10-17-32(43)44)40-35(45)26-11-15-29-31(22-26)42(2)34(33(29)25-6-4-5-7-25)30-16-14-28(47-3)23-38-30/h8-17,22-23,25H,4-7,18-21H2,1-3H3,(H,39,46)(H,40,45)(H,43,44)/b17-10+
InChIKeyOLSGVTORFMQYSS-LICLKQGHSA-N
XLogP5.84
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 55.84
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450298) is (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-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-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)CC4)cc3n2C)nc1.
What is the InChIKey of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is OLSGVTORFMQYSS-LICLKQGHSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-41-20-18-37(19-21-41,36(46)39-27-12-8-24(9-13-27)10-17-32(43)44)40-35(45)26-11-15-29-31(22-26)42(2)34(33(29)25-6-4-5-7-25)30-16-14-28(47-3)23-38-30/h8-17,22-23,25H,4-7,18-21H2,1-3H3,(H,39,46)(H,40,45)(H,43,44)/b17-10+.
What are the key properties of (E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 635.77 g/mol, XLogP of 5.84, 9 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-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).