methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C40H40N4O4 — CID 159619714

IUPACmethyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1.COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1
InChIInChI=1S/2C20H20N2O2/c2*1-24-20(23)13-10-11-17-16(12-13)15-8-5-9-18(19(15)22-17)21-14-6-3-2-4-7-14/h2*2-4,6-7,10-12,18,21-22H,5,8-9H2,1H3
InChIKeyMNSURTNPIXDPDB-UHFFFAOYSA-N
MW640.78 g/mol
LogP8.89
Rot. Bonds6

About methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 159619714) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID159619714
Molecular FormulaC40H40N4O4
Molecular Weight640.78 g/mol
Exact Mass640.30
IUPAC Namemethyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1.COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1
InChIInChI=1S/2C20H20N2O2/c2*1-24-20(23)13-10-11-17-16(12-13)15-8-5-9-18(19(15)22-17)21-14-6-3-2-4-7-14/h2*2-4,6-7,10-12,18,21-22H,5,8-9H2,1H3
InChIKeyMNSURTNPIXDPDB-UHFFFAOYSA-N
XLogP8.89
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 68927585
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-phenylacetamide
CID 97487908
8-amino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 142652454
N-[2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-oxoethyl]benzamide
CID 124877959
N-[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]benzamide
CID 11474133
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-phenylpropanamide
CID 97489146
1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125122907
methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
CID 30805049
methyl 2-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)acetate
CID 65333695
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indazole-3-carboxamide
CID 75490269
1-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-(2-phenylethyl)urea
CID 125122227
2-methoxy-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 124604925

Frequently Asked Questions

What is the IUPAC name of methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 159619714) is methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1.COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3Nc1ccccc1.
What is the InChIKey of methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is MNSURTNPIXDPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N2O2/c2*1-24-20(23)13-10-11-17-16(12-13)15-8-5-9-18(19(15)22-17)21-14-6-3-2-4-7-14/h2*2-4,6-7,10-12,18,21-22H,5,8-9H2,1H3.
What are the key properties of methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 640.78 g/mol, XLogP of 8.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-anilino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 159619714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).