(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

C22H23N3O4 — CID 96565057

IUPAC(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESNC(=O)[C@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C22H23N3O4/c23-21(26)19-7-4-10-25(19)20(22(27)28)17-12-24-18-11-15(8-9-16(17)18)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19-20,24H,4,7,10,13H2,(H2,23,26)(H,27,28)/t19-,20+/m1/s1
InChIKeyKTDJJSNWLNTZSV-UXHICEINSA-N
MW393.44 g/mol
LogP2.82
Rot. Bonds7

About (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid

(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (PubChem CID 96565057) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
PubChem CID96565057
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
SMILESNC(=O)[C@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C22H23N3O4/c23-21(26)19-7-4-10-25(19)20(22(27)28)17-12-24-18-11-15(8-9-16(17)18)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19-20,24H,4,7,10,13H2,(H2,23,26)(H,27,28)/t19-,20+/m1/s1
InChIKeyKTDJJSNWLNTZSV-UXHICEINSA-N
XLogP2.82
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid (CID 96565057) is (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is NC(=O)[C@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is KTDJJSNWLNTZSV-UXHICEINSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-21(26)19-7-4-10-25(19)20(22(27)28)17-12-24-18-11-15(8-9-16(17)18)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19-20,24H,4,7,10,13H2,(H2,23,26)(H,27,28)/t19-,20+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid?
(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 393.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 96565057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).