3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

C24H23N3O3 — CID 19696446

IUPAC3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-30-16-8-6-15(7-9-16)20-22(24(29)26-23(20)28)21-17-4-2-3-5-18(17)27-11-10-14(13-25)12-19(21)27/h2-9,14H,10-13,25H2,1H3,(H,26,28,29)
InChIKeyMBLWTCZKMFRXMA-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.74
Rot. Bonds4

About 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 19696446) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID19696446
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-30-16-8-6-15(7-9-16)20-22(24(29)26-23(20)28)21-17-4-2-3-5-18(17)27-11-10-14(13-25)12-19(21)27/h2-9,14H,10-13,25H2,1H3,(H,26,28,29)
InChIKeyMBLWTCZKMFRXMA-UHFFFAOYSA-N
XLogP2.74
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione
CID 56965899
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione;hydrochloride
CID 73357693
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
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385287
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-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 67653215
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
[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
3-(4-methoxyphenyl)-4-(2-methylphenyl)pyrrole-2,5-dione
CID 53254280
tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate
CID 23171553
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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 19696446) is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)cc1.
What is the InChIKey of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MBLWTCZKMFRXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-16-8-6-15(7-9-16)20-22(24(29)26-23(20)28)21-17-4-2-3-5-18(17)27-11-10-14(13-25)12-19(21)27/h2-9,14H,10-13,25H2,1H3,(H,26,28,29).
What are the key properties of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 401.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 19696446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).