1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile

C25H29N3O2 — CID 137422745

IUPAC1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2CCC(O)CO
InChIInChI=1S/C25H29N3O2/c1-16-11-24-21(12-17(16)13-26)22(14-28(24)10-8-18(30)15-29)19-5-4-6-23-20(19)7-9-25(2,3)27-23/h4-6,11-12,14,18,27,29-30H,7-10,15H2,1-3H3
InChIKeyBSSXBPXKFBGGCZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.37
Rot. Bonds5

About 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile

1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile (PubChem CID 137422745) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile
PubChem CID137422745
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2CCC(O)CO
InChIInChI=1S/C25H29N3O2/c1-16-11-24-21(12-17(16)13-26)22(14-28(24)10-8-18(30)15-29)19-5-4-6-23-20(19)7-9-25(2,3)27-23/h4-6,11-12,14,18,27,29-30H,7-10,15H2,1-3H3
InChIKeyBSSXBPXKFBGGCZ-UHFFFAOYSA-N
XLogP4.37
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile?
The IUPAC name of 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile (CID 137422745) is 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2CCC(O)CO.
What is the InChIKey of 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile?
The InChIKey is BSSXBPXKFBGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-11-24-21(12-17(16)13-26)22(14-28(24)10-8-18(30)15-29)19-5-4-6-23-20(19)7-9-25(2,3)27-23/h4-6,11-12,14,18,27,29-30H,7-10,15H2,1-3H3.
What are the key properties of 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile?
1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxybutyl)-3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).