3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C28H35N3O — CID 19803968

IUPAC3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc2c(cc1C)NC(=O)C(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2
InChIInChI=1S/C28H35N3O/c1-19-14-22-9-10-23(28(32)30-27(22)15-20(19)2)16-21-11-13-31(18-21)12-5-6-24-17-29-26-8-4-3-7-25(24)26/h3-4,7-8,14-15,17,21,23,29H,5-6,9-13,16,18H2,1-2H3,(H,30,32)
InChIKeyGZSIEUZOFMXBKL-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.63
Rot. Bonds6

About 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 19803968) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID19803968
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc2c(cc1C)NC(=O)C(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2
InChIInChI=1S/C28H35N3O/c1-19-14-22-9-10-23(28(32)30-27(22)15-20(19)2)16-21-11-13-31(18-21)12-5-6-24-17-29-26-8-4-3-7-25(24)26/h3-4,7-8,14-15,17,21,23,29H,5-6,9-13,16,18H2,1-2H3,(H,30,32)
InChIKeyGZSIEUZOFMXBKL-UHFFFAOYSA-N
XLogP5.63
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
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
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
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 11553516
(3R,4S)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 11645106
(3R,4R)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 68688509
ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate
CID 70459487
N-(3,4-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46172106
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 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) is 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cc2c(cc1C)NC(=O)C(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2.
What is the InChIKey of 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is GZSIEUZOFMXBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-19-14-22-9-10-23(28(32)30-27(22)15-20(19)2)16-21-11-13-31(18-21)12-5-6-24-17-29-26-8-4-3-7-25(24)26/h3-4,7-8,14-15,17,21,23,29H,5-6,9-13,16,18H2,1-2H3,(H,30,32).
What are the key properties of 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 429.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 19803968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).