3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid

C27H27N3O5 — CID 22714470

IUPAC3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
SMILESCOC(=O)c1ccc(C(CC(=O)O)c2c[nH]c3cc(OCCCNc4ccccn4)ccc23)cc1
InChIInChI=1S/C27H27N3O5/c1-34-27(33)19-8-6-18(7-9-19)22(16-26(31)32)23-17-30-24-15-20(10-11-21(23)24)35-14-4-13-29-25-5-2-3-12-28-25/h2-3,5-12,15,17,22,30H,4,13-14,16H2,1H3,(H,28,29)(H,31,32)
InChIKeyNNWNRRHOAHTEIC-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.84
Rot. Bonds11

About 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid

3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid (PubChem CID 22714470) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
PubChem CID22714470
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
SMILESCOC(=O)c1ccc(C(CC(=O)O)c2c[nH]c3cc(OCCCNc4ccccn4)ccc23)cc1
InChIInChI=1S/C27H27N3O5/c1-34-27(33)19-8-6-18(7-9-19)22(16-26(31)32)23-17-30-24-15-20(10-11-21(23)24)35-14-4-13-29-25-5-2-3-12-28-25/h2-3,5-12,15,17,22,30H,4,13-14,16H2,1H3,(H,28,29)(H,31,32)
InChIKeyNNWNRRHOAHTEIC-UHFFFAOYSA-N
XLogP4.84
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
CID 22714445
3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid
CID 10113462
3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid
CID 22714539
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
CID 22714548
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 22570254
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
azane;3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 66819216
4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid
CID 142119863
3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
CID 10277559

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid (CID 22714470) is 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid is COC(=O)c1ccc(C(CC(=O)O)c2c[nH]c3cc(OCCCNc4ccccn4)ccc23)cc1.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?
The InChIKey is NNWNRRHOAHTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-34-27(33)19-8-6-18(7-9-19)22(16-26(31)32)23-17-30-24-15-20(10-11-21(23)24)35-14-4-13-29-25-5-2-3-12-28-25/h2-3,5-12,15,17,22,30H,4,13-14,16H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?
3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 22714470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).