6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

C16H18ClN3O — CID 3459836

IUPAC6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILESCN(C)/C=N/C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C16H18ClN3O/c1-20(2)9-18-16(21)12-5-3-4-11-13-8-10(17)6-7-14(13)19-15(11)12/h6-9,12,19H,3-5H2,1-2H3/b18-9+
InChIKeyYDHGRKHSYRGHPQ-GIJQJNRQSA-N
MW303.79 g/mol
LogP3.36
Rot. Bonds2

About 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide (PubChem CID 3459836) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
PubChem CID3459836
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILESCN(C)/C=N/C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C16H18ClN3O/c1-20(2)9-18-16(21)12-5-3-4-11-13-8-10(17)6-7-14(13)19-15(11)12/h6-9,12,19H,3-5H2,1-2H3/b18-9+
InChIKeyYDHGRKHSYRGHPQ-GIJQJNRQSA-N
XLogP3.36
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The IUPAC name of 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide (CID 3459836) is 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide.
What is the SMILES notation for 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The canonical SMILES for 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is CN(C)/C=N/C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The InChIKey is YDHGRKHSYRGHPQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-20(2)9-18-16(21)12-5-3-4-11-13-8-10(17)6-7-14(13)19-15(11)12/h6-9,12,19H,3-5H2,1-2H3/b18-9+.
What are the key properties of 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(dimethylaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 3459836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).