ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate

C27H34N2O3 — CID 70536363

IUPACethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCc2c(c3cc(OC)ccc3n2CCCN(C)C)C1
InChIInChI=1S/C27H34N2O3/c1-5-32-26(30)27(20-10-7-6-8-11-20)15-14-25-23(19-27)22-18-21(31-4)12-13-24(22)29(25)17-9-16-28(2)3/h6-8,10-13,18H,5,9,14-17,19H2,1-4H3
InChIKeyXXSOETRQMCIIHS-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.59
Rot. Bonds8

About ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate

ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate (PubChem CID 70536363) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate
PubChem CID70536363
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Nameethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCc2c(c3cc(OC)ccc3n2CCCN(C)C)C1
InChIInChI=1S/C27H34N2O3/c1-5-32-26(30)27(20-10-7-6-8-11-20)15-14-25-23(19-27)22-18-21(31-4)12-13-24(22)29(25)17-9-16-28(2)3/h6-8,10-13,18H,5,9,14-17,19H2,1-4H3
InChIKeyXXSOETRQMCIIHS-UHFFFAOYSA-N
XLogP4.59
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate?
The IUPAC name of ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate (CID 70536363) is ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate.
What is the SMILES notation for ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate?
The canonical SMILES for ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate is CCOC(=O)C1(c2ccccc2)CCc2c(c3cc(OC)ccc3n2CCCN(C)C)C1.
What is the InChIKey of ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate?
The InChIKey is XXSOETRQMCIIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-32-26(30)27(20-10-7-6-8-11-20)15-14-25-23(19-27)22-18-21(31-4)12-13-24(22)29(25)17-9-16-28(2)3/h6-8,10-13,18H,5,9,14-17,19H2,1-4H3.
What are the key properties of ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate?
ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[3-(dimethylamino)propyl]-6-methoxy-3-phenyl-2,4-dihydro-1H-carbazole-3-carboxylate is sourced from PubChem (CID 70536363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).