9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole

C30H32N2O2S — CID 59676060

IUPAC9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
SMILESCOc1ccc2c(c1)c1c(n2Cc2ccc(OCCN3CCCC3)cc2)-c2ccccc2SCC1
InChIInChI=1S/C30H32N2O2S/c1-33-24-12-13-28-27(20-24)25-14-19-35-29-7-3-2-6-26(29)30(25)32(28)21-22-8-10-23(11-9-22)34-18-17-31-15-4-5-16-31/h2-3,6-13,20H,4-5,14-19,21H2,1H3
InChIKeyPYXQWHVBQCJLPC-UHFFFAOYSA-N
MW484.67 g/mol
LogP6.49
Rot. Bonds7

About 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole

9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole (PubChem CID 59676060) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole.

Molecular Properties

Compound Name9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
PubChem CID59676060
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
SMILESCOc1ccc2c(c1)c1c(n2Cc2ccc(OCCN3CCCC3)cc2)-c2ccccc2SCC1
InChIInChI=1S/C30H32N2O2S/c1-33-24-12-13-28-27(20-24)25-14-19-35-29-7-3-2-6-26(29)30(25)32(28)21-22-8-10-23(11-9-22)34-18-17-31-15-4-5-16-31/h2-3,6-13,20H,4-5,14-19,21H2,1H3
InChIKeyPYXQWHVBQCJLPC-UHFFFAOYSA-N
XLogP6.49
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole with MolForge

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Related Compounds

8-methoxy-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5H-isothiochromeno[4,3-b]indole
CID 59448249
11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5,6-dihydrobenzo[a]carbazole
CID 57233587
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
5-methoxy-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5,6-dihydrobenzo[a]carbazol-8-ol
CID 18784024
2-(2,4-dimethoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
CID 10207216
[11-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6H-thiochromeno[4,3-b]indol-8-yl] 2,2-dimethylpropanoate
CID 59676047
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
CID 153406433
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
CID 153406432
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 86076241
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-methylindole
CID 139899858
9-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrido[2,3-b]indole
CID 155678411

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The IUPAC name of 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole (CID 59676060) is 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole.
What is the SMILES notation for 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The canonical SMILES for 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole is COc1ccc2c(c1)c1c(n2Cc2ccc(OCCN3CCCC3)cc2)-c2ccccc2SCC1.
What is the InChIKey of 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
The InChIKey is PYXQWHVBQCJLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-33-24-12-13-28-27(20-24)25-14-19-35-29-7-3-2-6-26(29)30(25)32(28)21-22-8-10-23(11-9-22)34-18-17-31-15-4-5-16-31/h2-3,6-13,20H,4-5,14-19,21H2,1H3.
What are the key properties of 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole?
9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole has a molecular weight of 484.67 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole is sourced from PubChem (CID 59676060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).