1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C20H14F3N5O3 — CID 175438296

IUPAC1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)NNc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)31-11-7-5-10(6-8-11)27-28-19(30)17-16-13(9-15(26-17)18(24)29)12-3-1-2-4-14(12)25-16/h1-9,25,27H,(H2,24,29)(H,28,30)
InChIKeyONYCMIOLULGXMQ-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.47
Rot. Bonds5

About 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide

1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 175438296) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID175438296
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC Name1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)NNc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)31-11-7-5-10(6-8-11)27-28-19(30)17-16-13(9-15(26-17)18(24)29)12-3-1-2-4-14(12)25-16/h1-9,25,27H,(H2,24,29)(H,28,30)
InChIKeyONYCMIOLULGXMQ-UHFFFAOYSA-N
XLogP3.47
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyanilino)carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 175438375
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
N'-phenyl-4-(trifluoromethoxy)benzohydrazide
CID 78774950
methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11738771
1-(4-fluorobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 156786469
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 10541746
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865
3-(piperazine-1-carbonyl)-9H-pyrido[3,4-b]indole-1-carboxamide
CID 146382207
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
4-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-quinoline-3-carboxamide
CID 39893097

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 175438296) is 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide is NC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)NNc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ONYCMIOLULGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)31-11-7-5-10(6-8-11)27-28-19(30)17-16-13(9-15(26-17)18(24)29)12-3-1-2-4-14(12)25-16/h1-9,25,27H,(H2,24,29)(H,28,30).
What are the key properties of 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)anilino]carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 175438296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).