(5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C13H15ClN2 — CID 59071341

IUPAC(5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESC[C@@H]1CNCCc2c1[nH]c1cccc(Cl)c21
InChIInChI=1S/C13H15ClN2/c1-8-7-15-6-5-9-12-10(14)3-2-4-11(12)16-13(8)9/h2-4,8,15-16H,5-7H2,1H3/t8-/m1/s1
InChIKeyKQRVTLGTYSNEQE-MRVPVSSYSA-N
MW234.73 g/mol
LogP3.07
Rot. Bonds

About (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

(5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 59071341) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID59071341
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name(5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESC[C@@H]1CNCCc2c1[nH]c1cccc(Cl)c21
InChIInChI=1S/C13H15ClN2/c1-8-7-15-6-5-9-12-10(14)3-2-4-11(12)16-13(8)9/h2-4,8,15-16H,5-7H2,1H3/t8-/m1/s1
InChIKeyKQRVTLGTYSNEQE-MRVPVSSYSA-N
XLogP3.07
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 59071341) is (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is C[C@@H]1CNCCc2c1[nH]c1cccc(Cl)c21.
What is the InChIKey of (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is KQRVTLGTYSNEQE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-8-7-15-6-5-9-12-10(14)3-2-4-11(12)16-13(8)9/h2-4,8,15-16H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
(5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 234.73 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-chloro-5-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 59071341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).