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

C34H36N4O4 — CID 53386426

IUPAC(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
InChIKeySDPOAFSISKXZLC-XMHGGMMESA-N
MW564.69 g/mol
LogP6.53
Rot. Bonds8

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

(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 53386426) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID53386426
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
InChIKeySDPOAFSISKXZLC-XMHGGMMESA-N
XLogP6.53
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.53
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-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 53386426) is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-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-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SDPOAFSISKXZLC-XMHGGMMESA-N. The full InChI is InChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+.
What are the key properties of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 564.69 g/mol, XLogP of 6.53, 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-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 53386426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).