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

C32H33N3O5 — CID 10280418

IUPAC(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C32H33N3O5/c1-32(2,31(39)33-24-12-8-20(9-13-24)10-15-27(36)37)35-30(38)22-11-14-25-26(18-22)34-29(23-16-17-40-19-23)28(25)21-6-4-3-5-7-21/h8-19,21,34H,3-7H2,1-2H3,(H,33,39)(H,35,38)(H,36,37)/b15-10+
InChIKeySEJVGBWROZKVDP-XNTDXEJSSA-N
MW539.63 g/mol
LogP6.72
Rot. Bonds8

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

(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 10280418) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID10280418
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C32H33N3O5/c1-32(2,31(39)33-24-12-8-20(9-13-24)10-15-27(36)37)35-30(38)22-11-14-25-26(18-22)34-29(23-16-17-40-19-23)28(25)21-6-4-3-5-7-21/h8-19,21,34H,3-7H2,1-2H3,(H,33,39)(H,35,38)(H,36,37)/b15-10+
InChIKeySEJVGBWROZKVDP-XNTDXEJSSA-N
XLogP6.72
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid
CID 514258
3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid
CID 514263
1-(Carboxymethyl)-3-cyclohexyl-2-(3-furyl)indole-6-carboxylic acid
CID 514272
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-furan-3-yl-1H-indole-6-carboxylic acid
CID 6480931
3-cyclohexyl-2-(3-furyl)-1-[2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]indole-6-carboxylic Acid
CID 11375542
(E)-3-[4-[[1-[(17-cyclohexyl-5-oxa-10-azatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11650155
1-Allyl-3-cyclohexyl-2-(3-furyl)indole-6-carboxylic acid
CID 21105246
3-Cyclohexyl-2-(3-furyl)-1-(2-morpholino-2-oxo-ethyl)indole-6-carboxylic acid
CID 21105257
18-Cyclohexyl-19-(furan-3-yl)-10-methyl-11,11-dioxo-11lambda6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
CID 44128275
14-Cyclohexyl-7-[(N,N-dimethylglycyl)amino]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994596

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 10280418) is (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SEJVGBWROZKVDP-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-32(2,31(39)33-24-12-8-20(9-13-24)10-15-27(36)37)35-30(38)22-11-14-25-26(18-22)34-29(23-16-17-40-19-23)28(25)21-6-4-3-5-7-21/h8-19,21,34H,3-7H2,1-2H3,(H,33,39)(H,35,38)(H,36,37)/b15-10+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10280418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).