butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid

C36H41N3O9S — CID 157317272

IUPACbutanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid
SMILESCC(C)(Cc1c[nH]c2c(-c3ccc(C(=O)O)s3)cccc12)NC[C@H](O)COc1cccc2c1C1(CCCC1)C(=O)N2.O=C(O)CCC(=O)O
InChIInChI=1S/C32H35N3O5S.C4H6O4/c1-31(2,15-19-16-33-28-21(19)7-5-8-22(28)25-11-12-26(41-25)29(37)38)34-17-20(36)18-40-24-10-6-9-23-27(24)32(30(39)35-23)13-3-4-14-32;5-3(6)1-2-4(7)8/h5-12,16,20,33-34,36H,3-4,13-15,17-18H2,1-2H3,(H,35,39)(H,37,38);1-2H2,(H,5,6)(H,7,8)/t20-;/m0./s1
InChIKeyBDTFGPIIJLXSOR-BDQAORGHSA-N
MW691.80 g/mol
LogP5.64
Rot. Bonds13

About butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid

butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid (PubChem CID 157317272) has the molecular formula C36H41N3O9S and a molecular weight of 691.80 g/mol. Its IUPAC name is butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Namebutanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid
PubChem CID157317272
Molecular FormulaC36H41N3O9S
Molecular Weight691.80 g/mol
Exact Mass691.26
IUPAC Namebutanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid
SMILESCC(C)(Cc1c[nH]c2c(-c3ccc(C(=O)O)s3)cccc12)NC[C@H](O)COc1cccc2c1C1(CCCC1)C(=O)N2.O=C(O)CCC(=O)O
InChIInChI=1S/C32H35N3O5S.C4H6O4/c1-31(2,15-19-16-33-28-21(19)7-5-8-22(28)25-11-12-26(41-25)29(37)38)34-17-20(36)18-40-24-10-6-9-23-27(24)32(30(39)35-23)13-3-4-14-32;5-3(6)1-2-4(7)8/h5-12,16,20,33-34,36H,3-4,13-15,17-18H2,1-2H3,(H,35,39)(H,37,38);1-2H2,(H,5,6)(H,7,8)/t20-;/m0./s1
InChIKeyBDTFGPIIJLXSOR-BDQAORGHSA-N
XLogP5.64
TPSA198.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 55.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

4-[3-[2-[[2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]benzoic acid
CID 20806627
4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 85335285
4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 20806622
butanedioic acid;(2E,4Z)-8-[3-[2-[[3-[(3-butyl-3-methyl-2-oxo-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]octa-2,4-diene-3-sulfonamide;ethane
CID 142214703
5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol
CID 142214731
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
CID 58847510
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
CID 58847543
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 57166434

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid?
The IUPAC name of butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid (CID 157317272) is butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid?
The canonical SMILES for butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid is CC(C)(Cc1c[nH]c2c(-c3ccc(C(=O)O)s3)cccc12)NC[C@H](O)COc1cccc2c1C1(CCCC1)C(=O)N2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid?
The InChIKey is BDTFGPIIJLXSOR-BDQAORGHSA-N. The full InChI is InChI=1S/C32H35N3O5S.C4H6O4/c1-31(2,15-19-16-33-28-21(19)7-5-8-22(28)25-11-12-26(41-25)29(37)38)34-17-20(36)18-40-24-10-6-9-23-27(24)32(30(39)35-23)13-3-4-14-32;5-3(6)1-2-4(7)8/h5-12,16,20,33-34,36H,3-4,13-15,17-18H2,1-2H3,(H,35,39)(H,37,38);1-2H2,(H,5,6)(H,7,8)/t20-;/m0./s1.
What are the key properties of butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid?
butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid has a molecular weight of 691.80 g/mol, XLogP of 5.64, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 157317272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).