N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide

C16H17ClN4O — CID 71064973

IUPACN-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide
SMILESO=C(NC1CCCC2c3cc(Cl)ccc3NC12)c1cnc[nH]1
InChIInChI=1S/C16H17ClN4O/c17-9-4-5-12-11(6-9)10-2-1-3-13(15(10)20-12)21-16(22)14-7-18-8-19-14/h4-8,10,13,15,20H,1-3H2,(H,18,19)(H,21,22)
InChIKeyDYTMVJWIPGOJEP-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.92
Rot. Bonds2

About N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide

N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide (PubChem CID 71064973) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide
PubChem CID71064973
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC NameN-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide
SMILESO=C(NC1CCCC2c3cc(Cl)ccc3NC12)c1cnc[nH]1
InChIInChI=1S/C16H17ClN4O/c17-9-4-5-12-11(6-9)10-2-1-3-13(15(10)20-12)21-16(22)14-7-18-8-19-14/h4-8,10,13,15,20H,1-3H2,(H,18,19)(H,21,22)
InChIKeyDYTMVJWIPGOJEP-UHFFFAOYSA-N
XLogP2.92
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide (CID 71064973) is N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide is O=C(NC1CCCC2c3cc(Cl)ccc3NC12)c1cnc[nH]1.
What is the InChIKey of N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide?
The InChIKey is DYTMVJWIPGOJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-9-4-5-12-11(6-9)10-2-1-3-13(15(10)20-12)21-16(22)14-7-18-8-19-14/h4-8,10,13,15,20H,1-3H2,(H,18,19)(H,21,22).
What are the key properties of N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide?
N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 71064973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).