4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid

C28H32N2O5S — CID 166158267

IUPAC4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid
SMILESCc1cc2c(c3cc[nH]c13)C(N1CC[C@@H](OCC3CC3)C[C@@H]1c1ccc(C(=O)O)cc1)CCS2(=O)=O
InChIInChI=1S/C28H32N2O5S/c1-17-14-25-26(22-8-11-29-27(17)22)23(10-13-36(25,33)34)30-12-9-21(35-16-18-2-3-18)15-24(30)19-4-6-20(7-5-19)28(31)32/h4-8,11,14,18,21,23-24,29H,2-3,9-10,12-13,15-16H2,1H3,(H,31,32)/t21-,23?,24-/m1/s1
InChIKeyKIGAVZVDNAAVRH-VNDUYKDKSA-N
MW508.64 g/mol
LogP5.03
Rot. Bonds6

About 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid

4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid (PubChem CID 166158267) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid
PubChem CID166158267
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid
SMILESCc1cc2c(c3cc[nH]c13)C(N1CC[C@@H](OCC3CC3)C[C@@H]1c1ccc(C(=O)O)cc1)CCS2(=O)=O
InChIInChI=1S/C28H32N2O5S/c1-17-14-25-26(22-8-11-29-27(17)22)23(10-13-36(25,33)34)30-12-9-21(35-16-18-2-3-18)15-24(30)19-4-6-20(7-5-19)28(31)32/h4-8,11,14,18,21,23-24,29H,2-3,9-10,12-13,15-16H2,1H3,(H,31,32)/t21-,23?,24-/m1/s1
InChIKeyKIGAVZVDNAAVRH-VNDUYKDKSA-N
XLogP5.03
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid
CID 166158231
4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
CID 169209611
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid
CID 171559777
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
CID 163740867
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166158592
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
CID 134382409
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
CID 90467619

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid (CID 166158267) is 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid is Cc1cc2c(c3cc[nH]c13)C(N1CC[C@@H](OCC3CC3)C[C@@H]1c1ccc(C(=O)O)cc1)CCS2(=O)=O.
What is the InChIKey of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid?
The InChIKey is KIGAVZVDNAAVRH-VNDUYKDKSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-17-14-25-26(22-8-11-29-27(17)22)23(10-13-36(25,33)34)30-12-9-21(35-16-18-2-3-18)15-24(30)19-4-6-20(7-5-19)28(31)32/h4-8,11,14,18,21,23-24,29H,2-3,9-10,12-13,15-16H2,1H3,(H,31,32)/t21-,23?,24-/m1/s1.
What are the key properties of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid?
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).