4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

C18H17ClN4O3 — CID 72549732

IUPAC4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESCOc1ccc(Cl)cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)O)CC3
InChIInChI=1S/C18H17ClN4O3/c1-26-14-5-3-10(19)7-13(14)23-17-15-11-6-9(18(24)25)2-4-12(11)22-16(15)20-8-21-17/h3,5,7-9H,2,4,6H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyAXNUQTYXGLDESM-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.55
Rot. Bonds4

About 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (PubChem CID 72549732) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
PubChem CID72549732
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESCOc1ccc(Cl)cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)O)CC3
InChIInChI=1S/C18H17ClN4O3/c1-26-14-5-3-10(19)7-13(14)23-17-15-11-6-9(18(24)25)2-4-12(11)22-16(15)20-8-21-17/h3,5,7-9H,2,4,6H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyAXNUQTYXGLDESM-UHFFFAOYSA-N
XLogP3.55
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (CID 72549732) is 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is COc1ccc(Cl)cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)O)CC3.
What is the InChIKey of 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The InChIKey is AXNUQTYXGLDESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-26-14-5-3-10(19)7-13(14)23-17-15-11-6-9(18(24)25)2-4-12(11)22-16(15)20-8-21-17/h3,5,7-9H,2,4,6H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid has a molecular weight of 372.81 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is sourced from PubChem (CID 72549732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).