1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene

C27H24N2O — CID 174702682

IUPAC1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene
SMILESNC(=O)c1c[nH]c2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C9H8N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1,3,5,7,9-12H,2,4,6,8H2;1-5,11H,(H2,10,12)
InChIKeyVUQPQGCPJCMSFR-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.14
Rot. Bonds1

About 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene

1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene (PubChem CID 174702682) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene
PubChem CID174702682
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene
SMILESNC(=O)c1c[nH]c2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C9H8N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1,3,5,7,9-12H,2,4,6,8H2;1-5,11H,(H2,10,12)
InChIKeyVUQPQGCPJCMSFR-UHFFFAOYSA-N
XLogP6.14
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174920657
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene
CID 174830027
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823
bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
CID 174602461
1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
CID 174556385
2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174567019
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174828301

Frequently Asked Questions

What is the IUPAC name of 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene (CID 174702682) is 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene is NC(=O)c1c[nH]c2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene?
The InChIKey is VUQPQGCPJCMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H8N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1,3,5,7,9-12H,2,4,6,8H2;1-5,11H,(H2,10,12).
What are the key properties of 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene?
1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene has a molecular weight of 392.50 g/mol, XLogP of 6.14, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174702682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).