(2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H22F2N2O4 — CID 90384235

IUPAC(2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4[nH]ccc34)cc2)c1
InChIInChI=1S/C27H22F2N2O4/c28-22-14-21(20-10-11-30-25(20)24(22)29)17-6-8-19(9-7-17)35-15-16-3-1-4-18(13-16)26(32)31-12-2-5-23(31)27(33)34/h1,3-4,6-11,13-14,23,30H,2,5,12,15H2,(H,33,34)/t23-/m0/s1
InChIKeyXCXQHPOQSAMEIW-QHCPKHFHSA-N
MW476.48 g/mol
LogP5.38
Rot. Bonds6

About (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90384235) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90384235
Molecular FormulaC27H22F2N2O4
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name(2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4[nH]ccc34)cc2)c1
InChIInChI=1S/C27H22F2N2O4/c28-22-14-21(20-10-11-30-25(20)24(22)29)17-6-8-19(9-7-17)35-15-16-3-1-4-18(13-16)26(32)31-12-2-5-23(31)27(33)34/h1,3-4,6-11,13-14,23,30H,2,5,12,15H2,(H,33,34)/t23-/m0/s1
InChIKeyXCXQHPOQSAMEIW-QHCPKHFHSA-N
XLogP5.38
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90384235) is (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4[nH]ccc34)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XCXQHPOQSAMEIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22F2N2O4/c28-22-14-21(20-10-11-30-25(20)24(22)29)17-6-8-19(9-7-17)35-15-16-3-1-4-18(13-16)26(32)31-12-2-5-23(31)27(33)34/h1,3-4,6-11,13-14,23,30H,2,5,12,15H2,(H,33,34)/t23-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 476.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90384235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).