1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C16H17N3O5 — CID 122093673

IUPAC1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)N2CCC(C(=O)O)C2)cc2[nH]ccc12
InChIInChI=1S/C16H17N3O5/c1-24-15(22)12-6-10(7-13-11(12)2-4-17-13)18-16(23)19-5-3-9(8-19)14(20)21/h2,4,6-7,9,17H,3,5,8H2,1H3,(H,18,23)(H,20,21)
InChIKeyRTXATHUBKJNNBI-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.89
Rot. Bonds3

About 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122093673) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122093673
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)N2CCC(C(=O)O)C2)cc2[nH]ccc12
InChIInChI=1S/C16H17N3O5/c1-24-15(22)12-6-10(7-13-11(12)2-4-17-13)18-16(23)19-5-3-9(8-19)14(20)21/h2,4,6-7,9,17H,3,5,8H2,1H3,(H,18,23)(H,20,21)
InChIKeyRTXATHUBKJNNBI-UHFFFAOYSA-N
XLogP1.89
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
methyl 6-(phenylcarbamoylamino)-1H-indole-4-carboxylate
CID 166209612
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084658
1-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089140
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
methyl 6-hydroxy-1H-indole-4-carboxylate
CID 76846746
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122093673) is 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid is COC(=O)c1cc(NC(=O)N2CCC(C(=O)O)C2)cc2[nH]ccc12.
What is the InChIKey of 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RTXATHUBKJNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-24-15(22)12-6-10(7-13-11(12)2-4-17-13)18-16(23)19-5-3-9(8-19)14(20)21/h2,4,6-7,9,17H,3,5,8H2,1H3,(H,18,23)(H,20,21).
What are the key properties of 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).