3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid

C27H30FN3O3 — CID 169026798

IUPAC3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid
SMILESCNc1cc(F)cc2c(/C=C/C(=O)c3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c[nH]c12
InChIInChI=1S/C27H30FN3O3/c1-29-24-14-20(28)13-23-18(15-30-26(23)24)9-11-25(32)22-10-8-17(27(33)34)12-19(22)16-31(2)21-6-4-3-5-7-21/h8-15,21,29-30H,3-7,16H2,1-2H3,(H,33,34)/b11-9+
InChIKeyZOCRWUNGVDGWDO-PKNBQFBNSA-N
MW463.55 g/mol
LogP5.71
Rot. Bonds8

About 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid

3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid (PubChem CID 169026798) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid
PubChem CID169026798
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid
SMILESCNc1cc(F)cc2c(/C=C/C(=O)c3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c[nH]c12
InChIInChI=1S/C27H30FN3O3/c1-29-24-14-20(28)13-23-18(15-30-26(23)24)9-11-25(32)22-10-8-17(27(33)34)12-19(22)16-31(2)21-6-4-3-5-7-21/h8-15,21,29-30H,3-7,16H2,1-2H3,(H,33,34)/b11-9+
InChIKeyZOCRWUNGVDGWDO-PKNBQFBNSA-N
XLogP5.71
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
CID 150261862
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
4-[[6-fluoro-4-hydroxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]-3-(piperidin-1-ylmethyl)benzoic acid
CID 146313915
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313075
4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
CID 21107188
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 66675128

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid?
The IUPAC name of 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid (CID 169026798) is 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid is CNc1cc(F)cc2c(/C=C/C(=O)c3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c[nH]c12.
What is the InChIKey of 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid?
The InChIKey is ZOCRWUNGVDGWDO-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-29-24-14-20(28)13-23-18(15-30-26(23)24)9-11-25(32)22-10-8-17(27(33)34)12-19(22)16-31(2)21-6-4-3-5-7-21/h8-15,21,29-30H,3-7,16H2,1-2H3,(H,33,34)/b11-9+.
What are the key properties of 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid?
3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid has a molecular weight of 463.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(methyl)amino]methyl]-4-[(E)-3-[5-fluoro-7-(methylamino)-1H-indol-3-yl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 169026798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).