3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C27H26N4O2 — CID 5327743

IUPAC3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CC(CN)CCC4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H26N4O2/c1-30-15-19(17-8-2-4-10-20(17)30)24-25(27(33)29-26(24)32)23-18-9-3-5-11-21(18)31-14-16(13-28)7-6-12-22(23)31/h2-5,8-11,15-16H,6-7,12-14,28H2,1H3,(H,29,32,33)
InChIKeyGTZDQDMUHJQKAS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.61
Rot. Bonds3

About 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 5327743) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID5327743
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CC(CN)CCC4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H26N4O2/c1-30-15-19(17-8-2-4-10-20(17)30)24-25(27(33)29-26(24)32)23-18-9-3-5-11-21(18)31-14-16(13-28)7-6-12-22(23)31/h2-5,8-11,15-16H,6-7,12-14,28H2,1H3,(H,29,32,33)
InChIKeyGTZDQDMUHJQKAS-UHFFFAOYSA-N
XLogP3.61
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-13-carbaldehyde
CID 19095937
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 19696346
3-[8-(methylaminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327749
[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate
CID 10030944
tert-butyl N-[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-8-yl]carbamate
CID 10481929
3-(1-methylindol-3-yl)-4-spiro[1,3-dihydropyrrolo[1,2-a]indole-2,3'-pyrrolidine]-4-ylpyrrole-2,5-dione;hydrochloride
CID 70347322
3-[3-(hydroxymethyl)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 67839378
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 45266067
1-[2-(aminomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 23171559
2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate
CID 67837148
3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione
CID 22850690
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione
CID 56965899

Frequently Asked Questions

What is the IUPAC name of 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 5327743) is 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3c4n(c5ccccc35)CC(CN)CCC4)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is GTZDQDMUHJQKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30-15-19(17-8-2-4-10-20(17)30)24-25(27(33)29-26(24)32)23-18-9-3-5-11-21(18)31-14-16(13-28)7-6-12-22(23)31/h2-5,8-11,15-16H,6-7,12-14,28H2,1H3,(H,29,32,33).
What are the key properties of 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 438.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5327743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).