9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride

C31H28ClN3O — CID 174440875

IUPAC9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride
SMILESCl.NC(=O)c1ccc2[nH]c3ccccc3c2c1.NC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H17N.C13H10N2O.ClH/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;14-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12;/h1-2,4-5,8-11,18H,3,6-7,19H2;1-7,15H,(H2,14,16);1H
InChIKeyZYFZUXKFLFCTGR-UHFFFAOYSA-N
MW494.04 g/mol
LogP7.17
Rot. Bonds1

About 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride

9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride (PubChem CID 174440875) has the molecular formula C31H28ClN3O and a molecular weight of 494.04 g/mol. Its IUPAC name is 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride.

Molecular Properties

Compound Name9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride
PubChem CID174440875
Molecular FormulaC31H28ClN3O
Molecular Weight494.04 g/mol
Exact Mass493.19
IUPAC Name9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride
SMILESCl.NC(=O)c1ccc2[nH]c3ccccc3c2c1.NC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H17N.C13H10N2O.ClH/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;14-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12;/h1-2,4-5,8-11,18H,3,6-7,19H2;1-7,15H,(H2,14,16);1H
InChIKeyZYFZUXKFLFCTGR-UHFFFAOYSA-N
XLogP7.17
TPSA84.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride?
The IUPAC name of 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride (CID 174440875) is 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride.
What is the SMILES notation for 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride?
The canonical SMILES for 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride is Cl.NC(=O)c1ccc2[nH]c3ccccc3c2c1.NC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride?
The InChIKey is ZYFZUXKFLFCTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C13H10N2O.ClH/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;14-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12;/h1-2,4-5,8-11,18H,3,6-7,19H2;1-7,15H,(H2,14,16);1H.
What are the key properties of 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride?
9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride has a molecular weight of 494.04 g/mol, XLogP of 7.17, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole-3-carboxamide;1,2,3,4-tetrahydrochrysen-1-amine;hydrochloride is sourced from PubChem (CID 174440875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).