4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid

C30H28N2O2S — CID 10028140

IUPAC4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCSc2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3
InChIInChI=1S/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)
InChIKeyDMTSFOMFLWHJNE-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.84
Rot. Bonds4

About 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid

4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid (PubChem CID 10028140) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid
PubChem CID10028140
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC Name4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCSc2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3
InChIInChI=1S/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)
InChIKeyDMTSFOMFLWHJNE-UHFFFAOYSA-N
XLogP6.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 9983759
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
4-[7,7,10,10-Tetramethyl-1-(thiophen-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9983262
4-[13,13,16,16-Tetramethyl-3-(pyridin-3-ylmethyl)-3-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2(6),4,10,12(17)-pentaen-5-yl]benzoic acid
CID 9983612
4-[7,7,10,10-Tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10051862
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
3-[[3-(4-Phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid
CID 53247262
4-[2-(3-Methyl-2-pyridin-3-ylindol-1-yl)ethylsulfanyl]benzoic acid
CID 13362092

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid (CID 10028140) is 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid is CC1(C)CCSc2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3.
What is the InChIKey of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid?
The InChIKey is DMTSFOMFLWHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34).
What are the key properties of 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid?
4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid has a molecular weight of 480.63 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10028140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).