(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C41H46N4O6 — CID 11498502

IUPAC(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCCC4)cc3n2CC(=O)N(C)C)cc1
InChIInChI=1S/C41H46N4O6/c1-44(2)35(46)26-45-34-25-30(16-21-33(34)37(28-9-5-4-6-10-28)38(45)29-14-19-32(51-3)20-15-29)39(49)43-41(23-7-8-24-41)40(50)42-31-17-11-27(12-18-31)13-22-36(47)48/h11-22,25,28H,4-10,23-24,26H2,1-3H3,(H,42,50)(H,43,49)(H,47,48)/b22-13+
InChIKeyUUHNSNSNZDNBMT-LPYMAVHISA-N
MW690.84 g/mol
LogP7.23
Rot. Bonds11

About (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 11498502) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID11498502
Molecular FormulaC41H46N4O6
Molecular Weight690.84 g/mol
Exact Mass690.34
IUPAC Name(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCCC4)cc3n2CC(=O)N(C)C)cc1
InChIInChI=1S/C41H46N4O6/c1-44(2)35(46)26-45-34-25-30(16-21-33(34)37(28-9-5-4-6-10-28)38(45)29-14-19-32(51-3)20-15-29)39(49)43-41(23-7-8-24-41)40(50)42-31-17-11-27(12-18-31)13-22-36(47)48/h11-22,25,28H,4-10,23-24,26H2,1-3H3,(H,42,50)(H,43,49)(H,47,48)/b22-13+
InChIKeyUUHNSNSNZDNBMT-LPYMAVHISA-N
XLogP7.23
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 11498502) is (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCCC4)cc3n2CC(=O)N(C)C)cc1.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is UUHNSNSNZDNBMT-LPYMAVHISA-N. The full InChI is InChI=1S/C41H46N4O6/c1-44(2)35(46)26-45-34-25-30(16-21-33(34)37(28-9-5-4-6-10-28)38(45)29-14-19-32(51-3)20-15-29)39(49)43-41(23-7-8-24-41)40(50)42-31-17-11-27(12-18-31)13-22-36(47)48/h11-22,25,28H,4-10,23-24,26H2,1-3H3,(H,42,50)(H,43,49)(H,47,48)/b22-13+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 690.84 g/mol, XLogP of 7.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11498502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).