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

C28H35N3O — CID 19804129

IUPAC3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCc1cc2c(cc1C)CC(=O)N(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2
InChIInChI=1S/C28H35N3O/c1-20-14-23-10-13-31(28(32)16-25(23)15-21(20)2)19-22-9-12-30(18-22)11-5-6-24-17-29-27-8-4-3-7-26(24)27/h3-4,7-8,14-15,17,22,29H,5-6,9-13,16,18-19H2,1-2H3
InChIKeyFWZDCWDOVGMOMO-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.67
Rot. Bonds6

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

3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 19804129) 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-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID19804129
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-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCc1cc2c(cc1C)CC(=O)N(CC1CCN(CCCc3c[nH]c4ccccc34)C1)CC2
InChIInChI=1S/C28H35N3O/c1-20-14-23-10-13-31(28(32)16-25(23)15-21(20)2)19-22-9-12-30(18-22)11-5-6-24-17-29-27-8-4-3-7-26(24)27/h3-4,7-8,14-15,17,22,29H,5-6,9-13,16,18-19H2,1-2H3
InChIKeyFWZDCWDOVGMOMO-UHFFFAOYSA-N
XLogP4.67
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
CID 67918128
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
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
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
7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 19803897
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
6,7-dimethyl-2-[[1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 19803637
2-[[1-(2-hydroxy-4-naphthalen-1-ylbutyl)pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one
CID 19803544
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
6,7-dimethyl-2-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57205242

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 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) is 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one is Cc1cc2c(cc1C)CC(=O)N(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-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is FWZDCWDOVGMOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-20-14-23-10-13-31(28(32)16-25(23)15-21(20)2)19-22-9-12-30(18-22)11-5-6-24-17-29-27-8-4-3-7-26(24)27/h3-4,7-8,14-15,17,22,29H,5-6,9-13,16,18-19H2,1-2H3.
What are the key properties of 3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 429.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 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-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 19804129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).