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

C36H38N4O5 — CID 54581741

IUPAC(E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCOCC3)cc21
InChIInChI=1S/C36H38N4O5/c1-40-30-23-26(13-16-28(30)32(25-7-3-2-4-8-25)33(40)29-9-5-6-20-37-29)34(43)39-36(18-21-45-22-19-36)35(44)38-27-14-10-24(11-15-27)12-17-31(41)42/h5-6,9-17,20,23,25H,2-4,7-8,18-19,21-22H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-12+
InChIKeyMBYWXTMRUQHKQQ-SFQUDFHCSA-N
MW606.72 g/mol
LogP6.30
Rot. Bonds8

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

(E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54581741) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID54581741
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name(E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCOCC3)cc21
InChIInChI=1S/C36H38N4O5/c1-40-30-23-26(13-16-28(30)32(25-7-3-2-4-8-25)33(40)29-9-5-6-20-37-29)34(43)39-36(18-21-45-22-19-36)35(44)38-27-14-10-24(11-15-27)12-17-31(41)42/h5-6,9-17,20,23,25H,2-4,7-8,18-19,21-22H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-12+
InChIKeyMBYWXTMRUQHKQQ-SFQUDFHCSA-N
XLogP6.30
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 54581741) is (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCOCC3)cc21.
What is the InChIKey of (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is MBYWXTMRUQHKQQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-40-30-23-26(13-16-28(30)32(25-7-3-2-4-8-25)33(40)29-9-5-6-20-37-29)34(43)39-36(18-21-45-22-19-36)35(44)38-27-14-10-24(11-15-27)12-17-31(41)42/h5-6,9-17,20,23,25H,2-4,7-8,18-19,21-22H2,1H3,(H,38,44)(H,39,43)(H,41,42)/b17-12+.
What are the key properties of (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 606.72 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]oxane-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54581741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).