methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate

C22H22N2O3 — CID 30805049

IUPACmethyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c1
InChIInChI=1S/C22H22N2O3/c1-13-6-8-19-17(10-13)18-12-14(7-9-20(18)24-19)21(25)23-16-5-3-4-15(11-16)22(26)27-2/h3-5,7,9,11-13,24H,6,8,10H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyBUPJYHUZAOAFNV-ZDUSSCGKSA-N
MW362.43 g/mol
LogP4.33
Rot. Bonds3

About methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate

methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate (PubChem CID 30805049) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
PubChem CID30805049
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c1
InChIInChI=1S/C22H22N2O3/c1-13-6-8-19-17(10-13)18-12-14(7-9-20(18)24-19)21(25)23-16-5-3-4-15(11-16)22(26)27-2/h3-5,7,9,11-13,24H,6,8,10H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyBUPJYHUZAOAFNV-ZDUSSCGKSA-N
XLogP4.33
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(6R)-N-(2-methoxyphenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 26538290
methyl 2-[4-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]phenyl]acetate
CID 42941245
(6R)-N'-(4-methoxybenzoyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 92516183
(6R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 26919628
N'-acetyl-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 17433866
6-methyl-N-propyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18104801
N-(2,4-difluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 42909167
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175
N-[(1,1-dioxothietan-3-yl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 154765988
(6S)-6-methyl-N-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 2527812
N-(4,5-dihydro-1,3-thiazol-2-yl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 43008935
(6R)-N-(2-acetamidoethyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 41090432

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate (CID 30805049) is methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c1.
What is the InChIKey of methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate?
The InChIKey is BUPJYHUZAOAFNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-6-8-19-17(10-13)18-12-14(7-9-20(18)24-19)21(25)23-16-5-3-4-15(11-16)22(26)27-2/h3-5,7,9,11-13,24H,6,8,10H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate?
methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 30805049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).