3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C24H20ClN5O3 — CID 41230763

IUPAC3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21
InChIInChI=1S/C24H20ClN5O3/c1-29-13-18(22(31)26-11-10-14-12-27-19-5-3-2-4-17(14)19)20-21(29)23(32)30(24(33)28-20)16-8-6-15(25)7-9-16/h2-9,12-13,27H,10-11H2,1H3,(H,26,31)(H,28,33)
InChIKeyHIDFVAHWDLBJGK-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.12
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41230763) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41230763
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21
InChIInChI=1S/C24H20ClN5O3/c1-29-13-18(22(31)26-11-10-14-12-27-19-5-3-2-4-17(14)19)20-21(29)23(32)30(24(33)28-20)16-8-6-15(25)7-9-16/h2-9,12-13,27H,10-11H2,1H3,(H,26,31)(H,28,33)
InChIKeyHIDFVAHWDLBJGK-UHFFFAOYSA-N
XLogP3.12
TPSA104.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41230763) is 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is HIDFVAHWDLBJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-29-13-18(22(31)26-11-10-14-12-27-19-5-3-2-4-17(14)19)20-21(29)23(32)30(24(33)28-20)16-8-6-15(25)7-9-16/h2-9,12-13,27H,10-11H2,1H3,(H,26,31)(H,28,33).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41230763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).