1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea

C22H23N3O4 — CID 125123129

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
SMILESCOc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4/c1-27-14-6-7-17-16(10-14)15-3-2-4-18(21(15)24-17)25-22(26)23-11-13-5-8-19-20(9-13)29-12-28-19/h5-10,18,24H,2-4,11-12H2,1H3,(H2,23,25,26)/t18-/m1/s1
InChIKeyVXCVCMBTXZQTDO-GOSISDBHSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea (PubChem CID 125123129) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
PubChem CID125123129
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
SMILESCOc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4/c1-27-14-6-7-17-16(10-14)15-3-2-4-18(21(15)24-17)25-22(26)23-11-13-5-8-19-20(9-13)29-12-28-19/h5-10,18,24H,2-4,11-12H2,1H3,(H2,23,25,26)/t18-/m1/s1
InChIKeyVXCVCMBTXZQTDO-GOSISDBHSA-N
XLogP3.78
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125122907
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetamide
CID 110205464
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
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203962
N-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 99995344
2-(1,3-benzodioxol-5-yloxy)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 126418545
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-phenylpropanamide
CID 97489146
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 11337242
N-[2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-oxoethyl]benzamide
CID 124877959
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indazole-3-carboxamide
CID 75490269
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea (CID 125123129) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea is COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
The InChIKey is VXCVCMBTXZQTDO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-27-14-6-7-17-16(10-14)15-3-2-4-18(21(15)24-17)25-22(26)23-11-13-5-8-19-20(9-13)29-12-28-19/h5-10,18,24H,2-4,11-12H2,1H3,(H2,23,25,26)/t18-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea has a molecular weight of 393.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea is sourced from PubChem (CID 125123129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).