5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid

C66H65N5O9S2 — CID 163844169

IUPAC5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CC1CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CC1CC1.O=C(O)c1ccc2c(c1)CC(=O)N2CC1CC1
InChIInChI=1S/C29H30N2O4S.C24H22N2O2S.C13H13NO3/c1-29(2,3)35-28(34)30-23-10-8-20(26-5-4-12-36-26)14-21(23)15-25(32)19-9-11-24-22(13-19)16-27(33)31(24)17-18-6-7-18;25-20-7-5-17(23-2-1-9-29-23)11-18(20)12-22(27)16-6-8-21-19(10-16)13-24(28)26(21)14-15-3-4-15;15-12-6-10-5-9(13(16)17)3-4-11(10)14(12)7-8-1-2-8/h4-5,8-14,18H,6-7,15-17H2,1-3H3,(H,30,34);1-2,5-11,15H,3-4,12-14,25H2;3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyOOQREDWFAKWOFZ-UHFFFAOYSA-N
MW1136.41 g/mol
LogP12.89
Rot. Bonds16

About 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid

5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid (PubChem CID 163844169) has the molecular formula C66H65N5O9S2 and a molecular weight of 1136.41 g/mol. Its IUPAC name is 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid
PubChem CID163844169
Molecular FormulaC66H65N5O9S2
Molecular Weight1136.41 g/mol
Exact Mass1135.42
IUPAC Name5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CC1CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CC1CC1.O=C(O)c1ccc2c(c1)CC(=O)N2CC1CC1
InChIInChI=1S/C29H30N2O4S.C24H22N2O2S.C13H13NO3/c1-29(2,3)35-28(34)30-23-10-8-20(26-5-4-12-36-26)14-21(23)15-25(32)19-9-11-24-22(13-19)16-27(33)31(24)17-18-6-7-18;25-20-7-5-17(23-2-1-9-29-23)11-18(20)12-22(27)16-6-8-21-19(10-16)13-24(28)26(21)14-15-3-4-15;15-12-6-10-5-9(13(16)17)3-4-11(10)14(12)7-8-1-2-8/h4-5,8-14,18H,6-7,15-17H2,1-3H3,(H,30,34);1-2,5-11,15H,3-4,12-14,25H2;3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyOOQREDWFAKWOFZ-UHFFFAOYSA-N
XLogP12.89
TPSA196.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.41
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid?
The IUPAC name of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid (CID 163844169) is 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid.
What is the SMILES notation for 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid?
The canonical SMILES for 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CC1CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CC1CC1.O=C(O)c1ccc2c(c1)CC(=O)N2CC1CC1.
What is the InChIKey of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid?
The InChIKey is OOQREDWFAKWOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S.C24H22N2O2S.C13H13NO3/c1-29(2,3)35-28(34)30-23-10-8-20(26-5-4-12-36-26)14-21(23)15-25(32)19-9-11-24-22(13-19)16-27(33)31(24)17-18-6-7-18;25-20-7-5-17(23-2-1-9-29-23)11-18(20)12-22(27)16-6-8-21-19(10-16)13-24(28)26(21)14-15-3-4-15;15-12-6-10-5-9(13(16)17)3-4-11(10)14(12)7-8-1-2-8/h4-5,8-14,18H,6-7,15-17H2,1-3H3,(H,30,34);1-2,5-11,15H,3-4,12-14,25H2;3-5,8H,1-2,6-7H2,(H,16,17).
What are the key properties of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid?
5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid has a molecular weight of 1136.41 g/mol, XLogP of 12.89, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1-(cyclopropylmethyl)-3H-indol-2-one;tert-butyl N-[2-[2-[1-(cyclopropylmethyl)-2-oxo-3H-indol-5-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-(cyclopropylmethyl)-2-oxo-3H-indole-5-carboxylic acid is sourced from PubChem (CID 163844169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).