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

C24H22ClN5O3 — CID 74753669

IUPAC3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)NCCc2c[nH]c3ccccc23)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C24H22ClN5O3/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/h2-9,12-13,20-21,27H,10-11H2,1H3,(H,26,31)(H,28,33)
InChIKeyMWTWCMGHIKTTGG-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.80
Rot. Bonds5

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

3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 74753669) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-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-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID74753669
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)NCCc2c[nH]c3ccccc23)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C24H22ClN5O3/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/h2-9,12-13,20-21,27H,10-11H2,1H3,(H,26,31)(H,28,33)
InChIKeyMWTWCMGHIKTTGG-UHFFFAOYSA-N
XLogP2.80
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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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
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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-4a,7a-dihydro-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-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 74753669) is 3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-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-4a,7a-dihydro-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-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)NCCc2c[nH]c3ccccc23)C2NC(=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-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MWTWCMGHIKTTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/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/h2-9,12-13,20-21,27H,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-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 74753669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).