(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C35H38N4O4 — CID 54581816

IUPAC(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCc1ccnc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)c1
InChIInChI=1S/C35H38N4O4/c1-22-18-19-36-28(20-22)32-31(24-8-6-5-7-9-24)27-16-13-25(21-29(27)39(32)4)33(42)38-35(2,3)34(43)37-26-14-10-23(11-15-26)12-17-30(40)41/h10-21,24H,5-9H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b17-12+
InChIKeyTUOFYPZKMIDEHO-SFQUDFHCSA-N
MW578.71 g/mol
LogP6.84
Rot. Bonds8

About (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54581816) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54581816
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCc1ccnc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)c1
InChIInChI=1S/C35H38N4O4/c1-22-18-19-36-28(20-22)32-31(24-8-6-5-7-9-24)27-16-13-25(21-29(27)39(32)4)33(42)38-35(2,3)34(43)37-26-14-10-23(11-15-26)12-17-30(40)41/h10-21,24H,5-9H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b17-12+
InChIKeyTUOFYPZKMIDEHO-SFQUDFHCSA-N
XLogP6.84
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54581816) is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cc1ccnc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)c1.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is TUOFYPZKMIDEHO-SFQUDFHCSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-22-18-19-36-28(20-22)32-31(24-8-6-5-7-9-24)27-16-13-25(21-29(27)39(32)4)33(42)38-35(2,3)34(43)37-26-14-10-23(11-15-26)12-17-30(40)41/h10-21,24H,5-9H2,1-4H3,(H,37,43)(H,38,42)(H,40,41)/b17-12+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 578.71 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54581816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).