7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine

C27H33N3O2 — CID 67918694

IUPAC7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
SMILESc1ccc2c(CCCN3CCC(CN4CCc5cc6c(cc5CC4)OCO6)C3)c[nH]c2c1
InChIInChI=1S/C27H33N3O2/c1-2-6-25-24(5-1)23(16-28-25)4-3-10-29-11-7-20(17-29)18-30-12-8-21-14-26-27(32-19-31-26)15-22(21)9-13-30/h1-2,5-6,14-16,20,28H,3-4,7-13,17-19H2
InChIKeyOBZRXXKDWQBBAM-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.25
Rot. Bonds6

About 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine

7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine (PubChem CID 67918694) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
PubChem CID67918694
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
SMILESc1ccc2c(CCCN3CCC(CN4CCc5cc6c(cc5CC4)OCO6)C3)c[nH]c2c1
InChIInChI=1S/C27H33N3O2/c1-2-6-25-24(5-1)23(16-28-25)4-3-10-29-11-7-20(17-29)18-30-12-8-21-14-26-27(32-19-31-26)15-22(21)9-13-30/h1-2,5-6,14-16,20,28H,3-4,7-13,17-19H2
InChIKeyOBZRXXKDWQBBAM-UHFFFAOYSA-N
XLogP4.25
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 19804129
2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803691
3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 19803968
3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
CID 67918128
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19804095
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
N-[3-(1H-indol-3-yl)propyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111985345
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
6,7-dimethyl-2-[[1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 19803637

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
The IUPAC name of 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine (CID 67918694) is 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine.
What is the SMILES notation for 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
The canonical SMILES for 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine is c1ccc2c(CCCN3CCC(CN4CCc5cc6c(cc5CC4)OCO6)C3)c[nH]c2c1.
What is the InChIKey of 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
The InChIKey is OBZRXXKDWQBBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-2-6-25-24(5-1)23(16-28-25)4-3-10-29-11-7-20(17-29)18-30-12-8-21-14-26-27(32-19-31-26)15-22(21)9-13-30/h1-2,5-6,14-16,20,28H,3-4,7-13,17-19H2.
What are the key properties of 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine has a molecular weight of 431.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine is sourced from PubChem (CID 67918694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).