1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea

C21H23N3O2 — CID 125122907

IUPAC1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
SMILESCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O2/c1-26-15-10-11-18-17(12-15)16-8-5-9-19(20(16)23-18)24-21(25)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,19,23H,5,8-9,13H2,1H3,(H2,22,24,25)/t19-/m0/s1
InChIKeyRJAOPZWJJGLMQC-IBGZPJMESA-N
MW349.43 g/mol
LogP4.05
Rot. Bonds4

About 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea

1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea (PubChem CID 125122907) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
PubChem CID125122907
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
SMILESCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O2/c1-26-15-10-11-18-17(12-15)16-8-5-9-19(20(16)23-18)24-21(25)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,19,23H,5,8-9,13H2,1H3,(H2,22,24,25)/t19-/m0/s1
InChIKeyRJAOPZWJJGLMQC-IBGZPJMESA-N
XLogP4.05
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-(2-phenylethyl)urea
CID 125122227
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-phenylacetamide
CID 97487908
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125123129
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-phenylpropanamide
CID 97489146
N-[2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-oxoethyl]benzamide
CID 124877959
N-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 99995344
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indazole-3-carboxamide
CID 75490269
5-methoxy-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1H-indole-2-carboxamide
CID 125432343
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
4-methoxy-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indole-2-carboxamide
CID 110208093
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetamide
CID 110205464
2-(4-methoxyindol-1-yl)-N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97497081

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
The IUPAC name of 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea (CID 125122907) is 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
The canonical SMILES for 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea is COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
The InChIKey is RJAOPZWJJGLMQC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-15-10-11-18-17(12-15)16-8-5-9-19(20(16)23-18)24-21(25)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,19,23H,5,8-9,13H2,1H3,(H2,22,24,25)/t19-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea has a molecular weight of 349.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea is sourced from PubChem (CID 125122907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).