2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid

C18H24N2O5 — CID 141036681

IUPAC2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid
SMILESCC(C)(C)C1Cc2cc(C(=O)N[C@H]3CCOC3O)ccc2N1C(=O)O
InChIInChI=1S/C18H24N2O5/c1-18(2,3)14-9-11-8-10(4-5-13(11)20(14)17(23)24)15(21)19-12-6-7-25-16(12)22/h4-5,8,12,14,16,22H,6-7,9H2,1-3H3,(H,19,21)(H,23,24)/t12-,14?,16?/m0/s1
InChIKeySUEJLHRELCJZDW-YGONEPDPSA-N
MW348.40 g/mol
LogP1.98
Rot. Bonds2

About 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid

2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid (PubChem CID 141036681) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid
PubChem CID141036681
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid
SMILESCC(C)(C)C1Cc2cc(C(=O)N[C@H]3CCOC3O)ccc2N1C(=O)O
InChIInChI=1S/C18H24N2O5/c1-18(2,3)14-9-11-8-10(4-5-13(11)20(14)17(23)24)15(21)19-12-6-7-25-16(12)22/h4-5,8,12,14,16,22H,6-7,9H2,1-3H3,(H,19,21)(H,23,24)/t12-,14?,16?/m0/s1
InChIKeySUEJLHRELCJZDW-YGONEPDPSA-N
XLogP1.98
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-2-hydroxyoxolan-3-yl]-4-methoxybenzamide
CID 146504792
4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
CID 82729029
4-amino-N-(2-tert-butylcyclohexyl)-3-methylbenzamide
CID 43699383
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
(2S)-1-acetyl-2,3-dimethyl-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139325986
(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid
CID 138057901
3-bromo-N-(2-tert-butylcyclohexyl)-4-chlorobenzamide
CID 107999351
4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
CID 175819039
N-[2-(aminomethyl)cyclopentyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119601839
(2R)-N-cyclopropyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9210140
4-bromo-3-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 115868342
N-[2-(aminomethyl)cyclopentyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119601838

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid (CID 141036681) is 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid is CC(C)(C)C1Cc2cc(C(=O)N[C@H]3CCOC3O)ccc2N1C(=O)O.
What is the InChIKey of 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is SUEJLHRELCJZDW-YGONEPDPSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)14-9-11-8-10(4-5-13(11)20(14)17(23)24)15(21)19-12-6-7-25-16(12)22/h4-5,8,12,14,16,22H,6-7,9H2,1-3H3,(H,19,21)(H,23,24)/t12-,14?,16?/m0/s1.
What are the key properties of 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid?
2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 141036681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).