tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate

C28H35N3O5S — CID 175252650

IUPACtert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)C2CC2)CC1
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)36-27(33)29-16-13-20(14-17-29)26(32)31(22-9-10-22)23-11-12-25-21(19-23)15-18-30(25)37(34,35)24-7-5-4-6-8-24/h4-8,11-12,19-20,22H,9-10,13-18H2,1-3H3
InChIKeyICCZESAQTCVYNQ-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate (PubChem CID 175252650) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate
PubChem CID175252650
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)C2CC2)CC1
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)36-27(33)29-16-13-20(14-17-29)26(32)31(22-9-10-22)23-11-12-25-21(19-23)15-18-30(25)37(34,35)24-7-5-4-6-8-24/h4-8,11-12,19-20,22H,9-10,13-18H2,1-3H3
InChIKeyICCZESAQTCVYNQ-UHFFFAOYSA-N
XLogP4.58
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-cyclopropyl-N-phenyl-2,3-dihydroindol-5-amine
CID 175252645
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
3-[acetyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 146197469
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 5-[benzoyl(methyl)amino]-2,3-dihydroindole-1-carboxylate
CID 66891736
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 12027636
tert-butyl 4-(benzenesulfonylsulfanylmethyl)piperidine-1-carboxylate
CID 166132392
tert-butyl 4-[2,3-dihydro-1H-inden-1-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 42941581
N-(1-acetyl-2,3-dihydroindol-5-yl)-N-(1-benzylpiperidin-4-yl)cyclopropanecarboxamide
CID 4135021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate (CID 175252650) is tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ICCZESAQTCVYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-28(2,3)36-27(33)29-16-13-20(14-17-29)26(32)31(22-9-10-22)23-11-12-25-21(19-23)15-18-30(25)37(34,35)24-7-5-4-6-8-24/h4-8,11-12,19-20,22H,9-10,13-18H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-cyclopropylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175252650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).