[3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone

C20H22N4O3S — CID 112528845

IUPAC[3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
SMILESCS(=O)(=O)N1CCc2c(cncc2C(=O)n2cc(CCN)c3ccccc32)C1
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)23-9-7-16-15(12-23)10-22-11-18(16)20(25)24-13-14(6-8-21)17-4-2-3-5-19(17)24/h2-5,10-11,13H,6-9,12,21H2,1H3
InChIKeyDSBUXJLZQJYHCF-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.54
Rot. Bonds4

About [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone

[3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone (PubChem CID 112528845) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
PubChem CID112528845
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
SMILESCS(=O)(=O)N1CCc2c(cncc2C(=O)n2cc(CCN)c3ccccc32)C1
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)23-9-7-16-15(12-23)10-22-11-18(16)20(25)24-13-14(6-8-21)17-4-2-3-5-19(17)24/h2-5,10-11,13H,6-9,12,21H2,1H3
InChIKeyDSBUXJLZQJYHCF-UHFFFAOYSA-N
XLogP1.54
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[3-(2-aminoethyl)indole-1-carbonyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112528847
(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-pyrrolidin-1-ylmethanone
CID 112530448
[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
CID 112531750
methyl 5-[3-(2-aminoethyl)-2-methylindole-1-carbonyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112529749
7-methylsulfonyl-N-[(4-methylsulfonylphenyl)methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
CID 112522292
N-(2-methylpropyl)-7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
CID 112520050
3-(2-aminoethyl)indole-1-carboxylic acid
CID 69396073
7-methylsulfonyl-N-pyrrolidin-3-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
CID 112530801
(3-amino-2-methylindol-1-yl)-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
CID 112527118
4-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 112532073
2-(1-ethylsulfonylindol-3-yl)ethanamine
CID 82481545
N,N-dimethyl-2-[(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]acetamide
CID 124809767

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
The IUPAC name of [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone (CID 112528845) is [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
The canonical SMILES for [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone is CS(=O)(=O)N1CCc2c(cncc2C(=O)n2cc(CCN)c3ccccc32)C1.
What is the InChIKey of [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
The InChIKey is DSBUXJLZQJYHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-28(26,27)23-9-7-16-15(12-23)10-22-11-18(16)20(25)24-13-14(6-8-21)17-4-2-3-5-19(17)24/h2-5,10-11,13H,6-9,12,21H2,1H3.
What are the key properties of [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
[3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone has a molecular weight of 398.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)indol-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone is sourced from PubChem (CID 112528845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).