9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

C23H21ClN4 — CID 10834181

IUPAC9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESClc1cccc(Nc2ncnc3c2c2c(n3Cc3ccccc3)CCCC2)c1
InChIInChI=1S/C23H21ClN4/c24-17-9-6-10-18(13-17)27-22-21-19-11-4-5-12-20(19)28(23(21)26-15-25-22)14-16-7-2-1-3-8-16/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,25,26,27)
InChIKeyMABWVIVBLPTUMN-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.76
Rot. Bonds4

About 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (PubChem CID 10834181) has the molecular formula C23H21ClN4 and a molecular weight of 388.90 g/mol. Its IUPAC name is 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
PubChem CID10834181
Molecular FormulaC23H21ClN4
Molecular Weight388.90 g/mol
Exact Mass388.15
IUPAC Name9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESClc1cccc(Nc2ncnc3c2c2c(n3Cc3ccccc3)CCCC2)c1
InChIInChI=1S/C23H21ClN4/c24-17-9-6-10-18(13-17)27-22-21-19-11-4-5-12-20(19)28(23(21)26-15-25-22)14-16-7-2-1-3-8-16/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,25,26,27)
InChIKeyMABWVIVBLPTUMN-UHFFFAOYSA-N
XLogP5.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The IUPAC name of 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (CID 10834181) is 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is Clc1cccc(Nc2ncnc3c2c2c(n3Cc3ccccc3)CCCC2)c1.
What is the InChIKey of 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The InChIKey is MABWVIVBLPTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4/c24-17-9-6-10-18(13-17)27-22-21-19-11-4-5-12-20(19)28(23(21)26-15-25-22)14-16-7-2-1-3-8-16/h1-3,6-10,13,15H,4-5,11-12,14H2,(H,25,26,27).
What are the key properties of 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine has a molecular weight of 388.90 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 10834181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).