(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one

C20H17N3O — CID 102149206

IUPAC(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one
SMILESO=C1NCC[C@@H](c2c[nH]c3ccccc23)c2c1[nH]c1ccccc21
InChIInChI=1S/C20H17N3O/c24-20-19-18(14-6-2-4-8-17(14)23-19)13(9-10-21-20)15-11-22-16-7-3-1-5-12(15)16/h1-8,11,13,22-23H,9-10H2,(H,21,24)/t13-/m0/s1
InChIKeyAFCFPRKEYMDUKO-ZDUSSCGKSA-N
MW315.38 g/mol
LogP3.91
Rot. Bonds1

About (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one

(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one (PubChem CID 102149206) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one
PubChem CID102149206
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one
SMILESO=C1NCC[C@@H](c2c[nH]c3ccccc23)c2c1[nH]c1ccccc21
InChIInChI=1S/C20H17N3O/c24-20-19-18(14-6-2-4-8-17(14)23-19)13(9-10-21-20)15-11-22-16-7-3-1-5-12(15)16/h1-8,11,13,22-23H,9-10H2,(H,21,24)/t13-/m0/s1
InChIKeyAFCFPRKEYMDUKO-ZDUSSCGKSA-N
XLogP3.91
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one?
The IUPAC name of (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one (CID 102149206) is (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one.
What is the SMILES notation for (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one?
The canonical SMILES for (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one is O=C1NCC[C@@H](c2c[nH]c3ccccc23)c2c1[nH]c1ccccc21.
What is the InChIKey of (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one?
The InChIKey is AFCFPRKEYMDUKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17N3O/c24-20-19-18(14-6-2-4-8-17(14)23-19)13(9-10-21-20)15-11-22-16-7-3-1-5-12(15)16/h1-8,11,13,22-23H,9-10H2,(H,21,24)/t13-/m0/s1.
What are the key properties of (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one?
(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one has a molecular weight of 315.38 g/mol, XLogP of 3.91, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one is sourced from PubChem (CID 102149206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).