1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide

C16H18ClN3O — CID 18317945

IUPAC1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide
SMILESNC(=O)C1(C2NCCc3c2[nH]c2ccc(Cl)cc32)CCC1
InChIInChI=1S/C16H18ClN3O/c17-9-2-3-12-11(8-9)10-4-7-19-14(13(10)20-12)16(15(18)21)5-1-6-16/h2-3,8,14,19-20H,1,4-7H2,(H2,18,21)
InChIKeyRMGUCUKYYSXPOH-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.66
Rot. Bonds2

About 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide

1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide (PubChem CID 18317945) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide
PubChem CID18317945
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide
SMILESNC(=O)C1(C2NCCc3c2[nH]c2ccc(Cl)cc32)CCC1
InChIInChI=1S/C16H18ClN3O/c17-9-2-3-12-11(8-9)10-4-7-19-14(13(10)20-12)16(15(18)21)5-1-6-16/h2-3,8,14,19-20H,1,4-7H2,(H2,18,21)
InChIKeyRMGUCUKYYSXPOH-UHFFFAOYSA-N
XLogP2.66
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide (CID 18317945) is 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide is NC(=O)C1(C2NCCc3c2[nH]c2ccc(Cl)cc32)CCC1.
What is the InChIKey of 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide?
The InChIKey is RMGUCUKYYSXPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-9-2-3-12-11(8-9)10-4-7-19-14(13(10)20-12)16(15(18)21)5-1-6-16/h2-3,8,14,19-20H,1,4-7H2,(H2,18,21).
What are the key properties of 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide?
1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 18317945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).