(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide

C14H17ClN2O — CID 129364758

IUPAC(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide
SMILESNC(=O)[C@@H]1CCCC[C@H]2c3cc(Cl)ccc3N[C@@H]12
InChIInChI=1S/C14H17ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,9-10,13,17H,1-4H2,(H2,16,18)/t9-,10+,13+/m0/s1
InChIKeySDJMUXXHALBPOA-OPQQBVKSSA-N
MW264.76 g/mol
LogP2.89
Rot. Bonds1

About (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide

(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide (PubChem CID 129364758) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide.

Molecular Properties

Compound Name(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide
PubChem CID129364758
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide
SMILESNC(=O)[C@@H]1CCCC[C@H]2c3cc(Cl)ccc3N[C@@H]12
InChIInChI=1S/C14H17ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,9-10,13,17H,1-4H2,(H2,16,18)/t9-,10+,13+/m0/s1
InChIKeySDJMUXXHALBPOA-OPQQBVKSSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide with MolForge

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Related Compounds

4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol
CID 11631034
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
CID 79015259
N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide
CID 71064973
ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
CID 92525482
[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
CID 92525481
methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
CID 154081190
1-(2-aminocyclohexyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863391
(2S,3R)-3-(benzenesulfonyl)-5-chloro-2,3-dihydro-1H-indole-2-carboxamide
CID 124523220
2-[2-(2,5-dichlorophenyl)cyclohexyl]acetic acid
CID 82250027
trans-(1R,2R)-2-(5-chloro-2-cyanophenyl)cyclopropane-1-carboxamide
CID 171758399
6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
CID 70999038
N-[(1R,2R)-2-carbamoylcyclohexyl]-3-chloro-4-fluorobenzamide
CID 124601145

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide?
The IUPAC name of (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide (CID 129364758) is (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide.
What is the SMILES notation for (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide?
The canonical SMILES for (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide is NC(=O)[C@@H]1CCCC[C@H]2c3cc(Cl)ccc3N[C@@H]12.
What is the InChIKey of (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide?
The InChIKey is SDJMUXXHALBPOA-OPQQBVKSSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,9-10,13,17H,1-4H2,(H2,16,18)/t9-,10+,13+/m0/s1.
What are the key properties of (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide?
(5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide has a molecular weight of 264.76 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aS)-2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-6-carboxamide is sourced from PubChem (CID 129364758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).