2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid

C23H26N4O3 — CID 142633996

IUPAC2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(CCc1ccc(O[C@H]3CCNC3)cc1)(CC(=O)O)C=2
InChIInChI=1S/C23H26N4O3/c24-22(25)16-3-4-17-12-23(13-21(28)29,27-20(17)11-16)9-7-15-1-5-18(6-2-15)30-19-8-10-26-14-19/h1-6,11-12,19,26H,7-10,13-14H2,(H3,24,25)(H,28,29)/t19-,23?/m0/s1
InChIKeyFSFQXHAZAADYBQ-HSTJUUNISA-N
MW406.49 g/mol
LogP0.97
Rot. Bonds8

About 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid

2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid (PubChem CID 142633996) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid
PubChem CID142633996
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(CCc1ccc(O[C@H]3CCNC3)cc1)(CC(=O)O)C=2
InChIInChI=1S/C23H26N4O3/c24-22(25)16-3-4-17-12-23(13-21(28)29,27-20(17)11-16)9-7-15-1-5-18(6-2-15)30-19-8-10-26-14-19/h1-6,11-12,19,26H,7-10,13-14H2,(H3,24,25)(H,28,29)/t19-,23?/m0/s1
InChIKeyFSFQXHAZAADYBQ-HSTJUUNISA-N
XLogP0.97
TPSA120.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593638
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074702
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57007860
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 70072528
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072527
2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593880
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
methyl 3-(4-pyrrolidin-3-yloxyphenyl)propanoate
CID 117095058

Frequently Asked Questions

What is the IUPAC name of 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid?
The IUPAC name of 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid (CID 142633996) is 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid?
The canonical SMILES for 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(CCc1ccc(O[C@H]3CCNC3)cc1)(CC(=O)O)C=2.
What is the InChIKey of 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid?
The InChIKey is FSFQXHAZAADYBQ-HSTJUUNISA-N. The full InChI is InChI=1S/C23H26N4O3/c24-22(25)16-3-4-17-12-23(13-21(28)29,27-20(17)11-16)9-7-15-1-5-18(6-2-15)30-19-8-10-26-14-19/h1-6,11-12,19,26H,7-10,13-14H2,(H3,24,25)(H,28,29)/t19-,23?/m0/s1.
What are the key properties of 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid?
2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid has a molecular weight of 406.49 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-carbamimidoyl-2-[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]indol-2-yl]acetic acid is sourced from PubChem (CID 142633996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).