9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one

C34H31N3O4S — CID 146935338

IUPAC9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)CC(C)(C)C)cc6)cc5c43)cc21
InChIInChI=1S/C34H31N3O4S/c1-5-31(38)36-17-16-23-6-11-26(19-30(23)36)37-32(39)15-10-25-20-35-29-14-9-24(18-28(29)33(25)37)22-7-12-27(13-8-22)42(40,41)21-34(2,3)4/h5-15,18-20H,1,16-17,21H2,2-4H3
InChIKeyAFUUHPPEPOONBO-UHFFFAOYSA-N
MW577.71 g/mol
LogP6.10
Rot. Bonds5

About 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one

9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 146935338) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID146935338
Molecular FormulaC34H31N3O4S
Molecular Weight577.71 g/mol
Exact Mass577.20
IUPAC Name9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)CC(C)(C)C)cc6)cc5c43)cc21
InChIInChI=1S/C34H31N3O4S/c1-5-31(38)36-17-16-23-6-11-26(19-30(23)36)37-32(39)15-10-25-20-35-29-14-9-24(18-28(29)33(25)37)22-7-12-27(13-8-22)42(40,41)21-34(2,3)4/h5-15,18-20H,1,16-17,21H2,2-4H3
InChIKeyAFUUHPPEPOONBO-UHFFFAOYSA-N
XLogP6.10
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one (CID 146935338) is 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one is C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)CC(C)(C)C)cc6)cc5c43)cc21.
What is the InChIKey of 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is AFUUHPPEPOONBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-5-31(38)36-17-16-23-6-11-26(19-30(23)36)37-32(39)15-10-25-20-35-29-14-9-24(18-28(29)33(25)37)22-7-12-27(13-8-22)42(40,41)21-34(2,3)4/h5-15,18-20H,1,16-17,21H2,2-4H3.
What are the key properties of 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 577.71 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 146935338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).