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

C34H37N3O5 — CID 20806627

IUPAC4-[3-[2-[[2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]benzoic acid
SMILESCC(C)(Cc1c[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIInChI=1S/C34H37N3O5/c1-33(2,17-23-18-35-30-25(7-5-8-26(23)30)21-11-13-22(14-12-21)31(39)40)36-19-24(38)20-42-28-10-6-9-27-29(28)34(32(41)37-27)15-3-4-16-34/h5-14,18,24,35-36,38H,3-4,15-17,19-20H2,1-2H3,(H,37,41)(H,39,40)
InChIKeyHLDJQHONHRYROH-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.65
Rot. Bonds10

About 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

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 (PubChem CID 20806627) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[2-[[2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]benzoic acid
PubChem CID20806627
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name4-[3-[2-[[2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]benzoic acid
SMILESCC(C)(Cc1c[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIInChI=1S/C34H37N3O5/c1-33(2,17-23-18-35-30-25(7-5-8-26(23)30)21-11-13-22(14-12-21)31(39)40)36-19-24(38)20-42-28-10-6-9-27-29(28)34(32(41)37-27)15-3-4-16-34/h5-14,18,24,35-36,38H,3-4,15-17,19-20H2,1-2H3,(H,37,41)(H,39,40)
InChIKeyHLDJQHONHRYROH-UHFFFAOYSA-N
XLogP5.65
TPSA123.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142325
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Cc1c[nH]c2c(-c3ccc(C(=O)O)cc3)cccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is HLDJQHONHRYROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-33(2,17-23-18-35-30-25(7-5-8-26(23)30)21-11-13-22(14-12-21)31(39)40)36-19-24(38)20-42-28-10-6-9-27-29(28)34(32(41)37-27)15-3-4-16-34/h5-14,18,24,35-36,38H,3-4,15-17,19-20H2,1-2H3,(H,37,41)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 567.69 g/mol, XLogP of 5.65, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20806627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).