4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid

C25H24N6O4 — CID 177374192

IUPAC4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O
InChIInChI=1S/C25H24N6O4/c1-29-21-20(22(32)30(2)25(29)35)31(14-15-7-9-16(10-8-15)23(33)34)24(28-21)26-12-11-17-13-27-19-6-4-3-5-18(17)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)(H,33,34)
InChIKeyLZNXSJDIKKLFDD-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.32
Rot. Bonds7

About 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid

4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid (PubChem CID 177374192) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid
PubChem CID177374192
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O
InChIInChI=1S/C25H24N6O4/c1-29-21-20(22(32)30(2)25(29)35)31(14-15-7-9-16(10-8-15)23(33)34)24(28-21)26-12-11-17-13-27-19-6-4-3-5-18(17)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)(H,33,34)
InChIKeyLZNXSJDIKKLFDD-UHFFFAOYSA-N
XLogP2.32
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid (CID 177374192) is 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O.
What is the InChIKey of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid?
The InChIKey is LZNXSJDIKKLFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-29-21-20(22(32)30(2)25(29)35)31(14-15-7-9-16(10-8-15)23(33)34)24(28-21)26-12-11-17-13-27-19-6-4-3-5-18(17)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)(H,33,34).
What are the key properties of 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid?
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid has a molecular weight of 472.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 177374192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).