3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid

C35H33ClN2O5 — CID 57396139

IUPAC3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C35H33ClN2O5/c1-3-4-26(17-22-5-7-23(8-6-22)35(42)37-16-15-33(39)40)34(41)32-21-27-18-28(36)11-14-31(27)38(32)29-12-9-25-20-30(43-2)13-10-24(25)19-29/h5-14,18-21,26H,3-4,15-17H2,1-2H3,(H,37,42)(H,39,40)
InChIKeyFDJJIEIXVPODKX-UHFFFAOYSA-N
MW597.11 g/mol
LogP7.49
Rot. Bonds12

About 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 57396139) has the molecular formula C35H33ClN2O5 and a molecular weight of 597.11 g/mol. Its IUPAC name is 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
PubChem CID57396139
Molecular FormulaC35H33ClN2O5
Molecular Weight597.11 g/mol
Exact Mass596.21
IUPAC Name3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C35H33ClN2O5/c1-3-4-26(17-22-5-7-23(8-6-22)35(42)37-16-15-33(39)40)34(41)32-21-27-18-28(36)11-14-31(27)38(32)29-12-9-25-20-30(43-2)13-10-24(25)19-29/h5-14,18-21,26H,3-4,15-17H2,1-2H3,(H,37,42)(H,39,40)
InChIKeyFDJJIEIXVPODKX-UHFFFAOYSA-N
XLogP7.49
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid (CID 57396139) is 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid is CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is FDJJIEIXVPODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O5/c1-3-4-26(17-22-5-7-23(8-6-22)35(42)37-16-15-33(39)40)34(41)32-21-27-18-28(36)11-14-31(27)38(32)29-12-9-25-20-30(43-2)13-10-24(25)19-29/h5-14,18-21,26H,3-4,15-17H2,1-2H3,(H,37,42)(H,39,40).
What are the key properties of 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 597.11 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[5-chloro-1-(6-methoxynaphthalen-2-yl)indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57396139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).