1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid

C19H26N2O5 — CID 70902833

IUPAC1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CN1c2ccc(C(C)(C)C(=O)O)cc2CC1C(=O)O
InChIInChI=1S/C19H26N2O5/c1-18(2,3)20-15(22)10-21-13-7-6-12(19(4,5)17(25)26)8-11(13)9-14(21)16(23)24/h6-8,14H,9-10H2,1-5H3,(H,20,22)(H,23,24)(H,25,26)
InChIKeySQPNUFDIWCNRPJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid

1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 70902833) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID70902833
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CN1c2ccc(C(C)(C)C(=O)O)cc2CC1C(=O)O
InChIInChI=1S/C19H26N2O5/c1-18(2,3)20-15(22)10-21-13-7-6-12(19(4,5)17(25)26)8-11(13)9-14(21)16(23)24/h6-8,14H,9-10H2,1-5H3,(H,20,22)(H,23,24)(H,25,26)
InChIKeySQPNUFDIWCNRPJ-UHFFFAOYSA-N
XLogP1.78
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid (CID 70902833) is 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)NC(=O)CN1c2ccc(C(C)(C)C(=O)O)cc2CC1C(=O)O.
What is the InChIKey of 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is SQPNUFDIWCNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-18(2,3)20-15(22)10-21-13-7-6-12(19(4,5)17(25)26)8-11(13)9-14(21)16(23)24/h6-8,14H,9-10H2,1-5H3,(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid?
1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-carboxypropan-2-yl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 70902833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).