[5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid

C21H22N4O3 — CID 90839151

IUPAC[5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid
SMILESCc1c(N)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(NC(=O)O)C3
InChIInChI=1S/C21H22N4O3/c1-10-12(3-2-4-16(10)22)13-7-8-15(20(23)26)19-18(13)14-6-5-11(24-21(27)28)9-17(14)25-19/h2-4,7-8,11,24-25H,5-6,9,22H2,1H3,(H2,23,26)(H,27,28)
InChIKeyFEFYYDPBAWFQSU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.95
Rot. Bonds3

About [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid

[5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid (PubChem CID 90839151) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid
PubChem CID90839151
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid
SMILESCc1c(N)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(NC(=O)O)C3
InChIInChI=1S/C21H22N4O3/c1-10-12(3-2-4-16(10)22)13-7-8-15(20(23)26)19-18(13)14-6-5-11(24-21(27)28)9-17(14)25-19/h2-4,7-8,11,24-25H,5-6,9,22H2,1H3,(H2,23,26)(H,27,28)
InChIKeyFEFYYDPBAWFQSU-UHFFFAOYSA-N
XLogP2.95
TPSA134.23 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-[[3-[1-carbamoyl-7-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-carbazol-4-yl]-2-methylphenyl]carbamoyl]benzoic acid
CID 66606358
4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 146208468
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 141366296
4-[2-chloro-3-(prop-1-enylsulfonylamino)phenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 151268678
2,3,4,9-tetrahydro-1H-carbazol-2-ylcarbamic acid
CID 20529231
7-N-methyl-4-[2-methyl-3-(1-oxoisoquinolin-2-yl)phenyl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide
CID 141366103
4-bromo-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 59375022
3-fluoro-4-(3-formamido-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 129237159
4-(2-fluorophenyl)-6-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
CID 66606320
7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 154407267
[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 68553255
4-[2-[acetyl(propan-2-yl)amino]-1,3-thiazol-5-yl]-7-N-(1-methylpiperidin-4-yl)-6,7,8,9-tetrahydro-5H-carbazole-1,7-dicarboxamide
CID 141366065

Frequently Asked Questions

What is the IUPAC name of [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid?
The IUPAC name of [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid (CID 90839151) is [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid.
What is the SMILES notation for [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid?
The canonical SMILES for [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid is Cc1c(N)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(NC(=O)O)C3.
What is the InChIKey of [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid?
The InChIKey is FEFYYDPBAWFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-10-12(3-2-4-16(10)22)13-7-8-15(20(23)26)19-18(13)14-6-5-11(24-21(27)28)9-17(14)25-19/h2-4,7-8,11,24-25H,5-6,9,22H2,1H3,(H2,23,26)(H,27,28).
What are the key properties of [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid?
[5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid has a molecular weight of 378.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-amino-2-methylphenyl)-8-carbamoyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl]carbamic acid is sourced from PubChem (CID 90839151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).