(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid

C33H30N2O7 — CID 130274020

IUPAC(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C33H30N2O7/c1-19-18-22(30(36)34-20(2)32(37)38)15-16-23(19)25-11-6-12-26-27(31(35-29(25)26)42-33(39)40)13-7-17-41-28-14-5-9-21-8-3-4-10-24(21)28/h3-6,8-12,14-16,18,20,35H,7,13,17H2,1-2H3,(H,34,36)(H,37,38)(H,39,40)/t20-/m0/s1
InChIKeyPADWESXGUHUAAC-FQEVSTJZSA-N
MW566.61 g/mol
LogP6.57
Rot. Bonds10

About (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid

(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid (PubChem CID 130274020) has the molecular formula C33H30N2O7 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid
PubChem CID130274020
Molecular FormulaC33H30N2O7
Molecular Weight566.61 g/mol
Exact Mass566.21
IUPAC Name(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C33H30N2O7/c1-19-18-22(30(36)34-20(2)32(37)38)15-16-23(19)25-11-6-12-26-27(31(35-29(25)26)42-33(39)40)13-7-17-41-28-14-5-9-21-8-3-4-10-24(21)28/h3-6,8-12,14-16,18,20,35H,7,13,17H2,1-2H3,(H,34,36)(H,37,38)(H,39,40)/t20-/m0/s1
InChIKeyPADWESXGUHUAAC-FQEVSTJZSA-N
XLogP6.57
TPSA137.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275664
[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275595
(2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid
CID 130273828
[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274445
[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274454
4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid
CID 130275274
[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273988
[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275525
[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275559
[7-(5-carbamoyl-1,2-dimethyl-6-oxo-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273930
[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275679
[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid (CID 130274020) is (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid is Cc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12.
What is the InChIKey of (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid?
The InChIKey is PADWESXGUHUAAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H30N2O7/c1-19-18-22(30(36)34-20(2)32(37)38)15-16-23(19)25-11-6-12-26-27(31(35-29(25)26)42-33(39)40)13-7-17-41-28-14-5-9-21-8-3-4-10-24(21)28/h3-6,8-12,14-16,18,20,35H,7,13,17H2,1-2H3,(H,34,36)(H,37,38)(H,39,40)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid?
(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid has a molecular weight of 566.61 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 130274020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).