(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid

C21H15N3O3 — CID 163035827

IUPAC(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid
SMILESO=C(O)C1=Cc2c([nH]c3ccccc23)C(=O)[C@H](c2c[nH]c3ccccc23)N1
InChIInChI=1S/C21H15N3O3/c25-20-18-13(11-5-2-4-8-16(11)23-18)9-17(21(26)27)24-19(20)14-10-22-15-7-3-1-6-12(14)15/h1-10,19,22-24H,(H,26,27)/t19-/m0/s1
InChIKeyWAYCTJIOHZZDEI-IBGZPJMESA-N
MW357.37 g/mol
LogP3.60
Rot. Bonds2

About (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid

(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid (PubChem CID 163035827) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid
PubChem CID163035827
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid
SMILESO=C(O)C1=Cc2c([nH]c3ccccc23)C(=O)[C@H](c2c[nH]c3ccccc23)N1
InChIInChI=1S/C21H15N3O3/c25-20-18-13(11-5-2-4-8-16(11)23-18)9-17(21(26)27)24-19(20)14-10-22-15-7-3-1-6-12(14)15/h1-10,19,22-24H,(H,26,27)/t19-/m0/s1
InChIKeyWAYCTJIOHZZDEI-IBGZPJMESA-N
XLogP3.60
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid with MolForge

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Related Compounds

4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
CID 73198810
(5R)-3,5-bis(1H-indol-3-yl)piperazin-2-one
CID 22833237
(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one
CID 102149206
(3R,4S)-4-(1H-indol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 15516005
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2,2-diphenylethanone
CID 5152696
methane;3-piperidin-4-yl-1H-indole
CID 70444570
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
ethane;3-piperidin-4-yl-1H-indole
CID 91036207
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 113087750

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid?
The IUPAC name of (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid (CID 163035827) is (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid.
What is the SMILES notation for (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid?
The canonical SMILES for (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid is O=C(O)C1=Cc2c([nH]c3ccccc23)C(=O)[C@H](c2c[nH]c3ccccc23)N1.
What is the InChIKey of (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid?
The InChIKey is WAYCTJIOHZZDEI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15N3O3/c25-20-18-13(11-5-2-4-8-16(11)23-18)9-17(21(26)27)24-19(20)14-10-22-15-7-3-1-6-12(14)15/h1-10,19,22-24H,(H,26,27)/t19-/m0/s1.
What are the key properties of (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid?
(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid is sourced from PubChem (CID 163035827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).