4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide

C18H21ClN6O — CID 134139389

IUPAC4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide
SMILESCN1CCc2c(n(CCNC(=O)c3[nH]cnc3N)c3ccc(Cl)cc23)C1
InChIInChI=1S/C18H21ClN6O/c1-24-6-4-12-13-8-11(19)2-3-14(13)25(15(12)9-24)7-5-21-18(26)16-17(20)23-10-22-16/h2-3,8,10H,4-7,9,20H2,1H3,(H,21,26)(H,22,23)
InChIKeyAKKKJVXMRGHSEY-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.02
Rot. Bonds4

About 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide

4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide (PubChem CID 134139389) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide
PubChem CID134139389
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide
SMILESCN1CCc2c(n(CCNC(=O)c3[nH]cnc3N)c3ccc(Cl)cc23)C1
InChIInChI=1S/C18H21ClN6O/c1-24-6-4-12-13-8-11(19)2-3-14(13)25(15(12)9-24)7-5-21-18(26)16-17(20)23-10-22-16/h2-3,8,10H,4-7,9,20H2,1H3,(H,21,26)(H,22,23)
InChIKeyAKKKJVXMRGHSEY-UHFFFAOYSA-N
XLogP2.02
TPSA91.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide (CID 134139389) is 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide is CN1CCc2c(n(CCNC(=O)c3[nH]cnc3N)c3ccc(Cl)cc23)C1.
What is the InChIKey of 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide?
The InChIKey is AKKKJVXMRGHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-24-6-4-12-13-8-11(19)2-3-14(13)25(15(12)9-24)7-5-21-18(26)16-17(20)23-10-22-16/h2-3,8,10H,4-7,9,20H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide?
4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide has a molecular weight of 372.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 134139389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).