2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C24H27NO5 — CID 67251117

IUPAC2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCCOc1ccc(COc2ccc3c(c2)cc2n3CC[C@H]2CC(=O)O)cc1OCC
InChIInChI=1S/C24H27NO5/c1-3-28-22-8-5-16(11-23(22)29-4-2)15-30-19-6-7-20-18(12-19)13-21-17(14-24(26)27)9-10-25(20)21/h5-8,11-13,17H,3-4,9-10,14-15H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyYSVIGFUSBHVXQF-KRWDZBQOSA-N
MW409.48 g/mol
LogP4.98
Rot. Bonds9

About 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 67251117) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID67251117
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCCOc1ccc(COc2ccc3c(c2)cc2n3CC[C@H]2CC(=O)O)cc1OCC
InChIInChI=1S/C24H27NO5/c1-3-28-22-8-5-16(11-23(22)29-4-2)15-30-19-6-7-20-18(12-19)13-21-17(14-24(26)27)9-10-25(20)21/h5-8,11-13,17H,3-4,9-10,14-15H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyYSVIGFUSBHVXQF-KRWDZBQOSA-N
XLogP4.98
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67250193
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329614
tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
ethyl 2-[6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 78032757
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329584
tert-butyl 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67251754
2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 90133539
2-[(3S)-6-[5-(5-methylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68770357
potassium;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;acetate
CID 172717433
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 53378131

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 67251117) is 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CCOc1ccc(COc2ccc3c(c2)cc2n3CC[C@H]2CC(=O)O)cc1OCC.
What is the InChIKey of 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is YSVIGFUSBHVXQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-28-22-8-5-16(11-23(22)29-4-2)15-30-19-6-7-20-18(12-19)13-21-17(14-24(26)27)9-10-25(20)21/h5-8,11-13,17H,3-4,9-10,14-15H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 409.48 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 67251117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).