(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide

C31H36ClN3O — CID 44534127

IUPAC(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC1CCC(CN2[C@@H]3CC[C@H]2CC(c2c[nH]c4ccccc24)C3)CC1
InChIInChI=1S/C31H36ClN3O/c32-29-7-3-1-5-22(29)11-16-31(36)34-24-12-9-21(10-13-24)20-35-25-14-15-26(35)18-23(17-25)28-19-33-30-8-4-2-6-27(28)30/h1-8,11,16,19,21,23-26,33H,9-10,12-15,17-18,20H2,(H,34,36)/b16-11+/t21?,23?,24?,25-,26+
InChIKeyKYFCABMZNLSYQV-XZNNROLSSA-N
MW502.10 g/mol
LogP6.92
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534127) has the molecular formula C31H36ClN3O and a molecular weight of 502.10 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID44534127
Molecular FormulaC31H36ClN3O
Molecular Weight502.10 g/mol
Exact Mass501.25
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC1CCC(CN2[C@@H]3CC[C@H]2CC(c2c[nH]c4ccccc24)C3)CC1
InChIInChI=1S/C31H36ClN3O/c32-29-7-3-1-5-22(29)11-16-31(36)34-24-12-9-21(10-13-24)20-35-25-14-15-26(35)18-23(17-25)28-19-33-30-8-4-2-6-27(28)30/h1-8,11,16,19,21,23-26,33H,9-10,12-15,17-18,20H2,(H,34,36)/b16-11+/t21?,23?,24?,25-,26+
InChIKeyKYFCABMZNLSYQV-XZNNROLSSA-N
XLogP6.92
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 45481428
(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534307
3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534103
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44533929
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809194
3-(2-chlorophenyl)-N-cyclooctylprop-2-enamide
CID 966037
(E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534579
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
CID 44534006
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
(E)-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3-naphthalen-1-ylprop-2-enamide
CID 98470580

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534127) is (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC1CCC(CN2[C@@H]3CC[C@H]2CC(c2c[nH]c4ccccc24)C3)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is KYFCABMZNLSYQV-XZNNROLSSA-N. The full InChI is InChI=1S/C31H36ClN3O/c32-29-7-3-1-5-22(29)11-16-31(36)34-24-12-9-21(10-13-24)20-35-25-14-15-26(35)18-23(17-25)28-19-33-30-8-4-2-6-27(28)30/h1-8,11,16,19,21,23-26,33H,9-10,12-15,17-18,20H2,(H,34,36)/b16-11+/t21?,23?,24?,25-,26+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 502.10 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-[[(1R,5S)-3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).