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

C27H26N4O2 — CID 5327739

IUPAC3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCC(CCN)C4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H26N4O2/c1-30-15-19(17-6-2-4-8-20(17)30)24-25(27(33)29-26(24)32)23-18-7-3-5-9-21(18)31-13-11-16(10-12-28)14-22(23)31/h2-9,15-16H,10-14,28H2,1H3,(H,29,32,33)
InChIKeyYCZQYYJVJNOMIJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.61
Rot. Bonds4

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

3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 5327739) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID5327739
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCC(CCN)C4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H26N4O2/c1-30-15-19(17-6-2-4-8-20(17)30)24-25(27(33)29-26(24)32)23-18-7-3-5-9-21(18)31-13-11-16(10-12-28)14-22(23)31/h2-9,15-16H,10-14,28H2,1H3,(H,29,32,33)
InChIKeyYCZQYYJVJNOMIJ-UHFFFAOYSA-N
XLogP3.61
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 5327739) is 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CCN)C4)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is YCZQYYJVJNOMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30-15-19(17-6-2-4-8-20(17)30)24-25(27(33)29-26(24)32)23-18-7-3-5-9-21(18)31-13-11-16(10-12-28)14-22(23)31/h2-9,15-16H,10-14,28H2,1H3,(H,29,32,33).
What are the key properties of 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 438.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5327739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).