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

C27H27ClN4O3 — CID 19696346

IUPAC3-[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
SMILESCOc1ccc2c(c1)c(C1=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC1=O)cn2C.Cl
InChIInChI=1S/C27H26N4O3.ClH/c1-30-14-19(18-12-16(34-2)7-8-20(18)30)24-25(27(33)29-26(24)32)23-17-5-3-4-6-21(17)31-10-9-15(13-28)11-22(23)31;/h3-8,12,14-15H,9-11,13,28H2,1-2H3,(H,29,32,33);1H
InChIKeyMZVFKRJGJWGSPI-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.65
Rot. Bonds4

About 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

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 (PubChem CID 19696346) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID19696346
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name3-[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
SMILESCOc1ccc2c(c1)c(C1=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC1=O)cn2C.Cl
InChIInChI=1S/C27H26N4O3.ClH/c1-30-14-19(18-12-16(34-2)7-8-20(18)30)24-25(27(33)29-26(24)32)23-17-5-3-4-6-21(17)31-10-9-15(13-28)11-22(23)31;/h3-8,12,14-15H,9-11,13,28H2,1-2H3,(H,29,32,33);1H
InChIKeyMZVFKRJGJWGSPI-UHFFFAOYSA-N
XLogP3.65
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(C1=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC1=O)cn2C.Cl.
What is the InChIKey of 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?
The InChIKey is MZVFKRJGJWGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3.ClH/c1-30-14-19(18-12-16(34-2)7-8-20(18)30)24-25(27(33)29-26(24)32)23-17-5-3-4-6-21(17)31-10-9-15(13-28)11-22(23)31;/h3-8,12,14-15H,9-11,13,28H2,1-2H3,(H,29,32,33);1H.
What are the key properties of 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?
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 has a molecular weight of 490.99 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 19696346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).