(E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid

C33H35ClN6O5 — CID 118731196

IUPAC(E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)cnc1/C=C/C(=O)O
InChIInChI=1S/C33H35ClN6O5/c1-5-45-31-24(14-15-27(41)42)36-18-26(37-31)38-32(44)33(2,3)39-30(43)20-10-12-22-25(16-20)40(4)29(23-13-11-21(34)17-35-23)28(22)19-8-6-7-9-19/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-14+
InChIKeyJRTPWCCPXVEQGZ-CCEZHUSRSA-N
MW631.13 g/mol
LogP5.98
Rot. Bonds10

About (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid

(E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731196) has the molecular formula C33H35ClN6O5 and a molecular weight of 631.13 g/mol. Its IUPAC name is (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
PubChem CID118731196
Molecular FormulaC33H35ClN6O5
Molecular Weight631.13 g/mol
Exact Mass630.24
IUPAC Name(E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)cnc1/C=C/C(=O)O
InChIInChI=1S/C33H35ClN6O5/c1-5-45-31-24(14-15-27(41)42)36-18-26(37-31)38-32(44)33(2,3)39-30(43)20-10-12-22-25(16-20)40(4)29(23-13-11-21(34)17-35-23)28(22)19-8-6-7-9-19/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-14+
InChIKeyJRTPWCCPXVEQGZ-CCEZHUSRSA-N
XLogP5.98
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118731196) is (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)cnc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
The InChIKey is JRTPWCCPXVEQGZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C33H35ClN6O5/c1-5-45-31-24(14-15-27(41)42)36-18-26(37-31)38-32(44)33(2,3)39-30(43)20-10-12-22-25(16-20)40(4)29(23-13-11-21(34)17-35-23)28(22)19-8-6-7-9-19/h10-19H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b15-14+.
What are the key properties of (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?
(E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 631.13 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[2-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).