tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate

C30H35N3O4S — CID 175136685

IUPACtert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc3ccccc3n2Cc2cccc3sc(CO)cc23)CC1
InChIInChI=1S/C30H35N3O4S/c1-30(2,3)37-29(36)32-22-13-11-21(12-14-22)31-28(35)26-15-19-7-4-5-9-25(19)33(26)17-20-8-6-10-27-24(20)16-23(18-34)38-27/h4-10,15-16,21-22,34H,11-14,17-18H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyKKCZOFNGXPULLT-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 175136685) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate
PubChem CID175136685
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Nametert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc3ccccc3n2Cc2cccc3sc(CO)cc23)CC1
InChIInChI=1S/C30H35N3O4S/c1-30(2,3)37-29(36)32-22-13-11-21(12-14-22)31-28(35)26-15-19-7-4-5-9-25(19)33(26)17-20-8-6-10-27-24(20)16-23(18-34)38-27/h4-10,15-16,21-22,34H,11-14,17-18H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyKKCZOFNGXPULLT-UHFFFAOYSA-N
XLogP5.96
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
CID 167341418
tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
CID 175842913
tert-butyl 2-[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-1-yl]acetate
CID 86628722
ethyl 4-[(1-benzylindole-2-carbonyl)amino]piperidine-1-carboxylate
CID 46491360
tert-butyl N-(6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl)carbamate
CID 15063418
tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
CID 175842902
1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801035
tert-butyl N-[2-[4-[[6-cyano-1-(2-phenylethyl)indole-2-carbonyl]amino]piperidin-1-yl]ethyl]carbamate
CID 151702001
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
CID 170639535
tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate
CID 175355120
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate (CID 175136685) is tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cc3ccccc3n2Cc2cccc3sc(CO)cc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is KKCZOFNGXPULLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-30(2,3)37-29(36)32-22-13-11-21(12-14-22)31-28(35)26-15-19-7-4-5-9-25(19)33(26)17-20-8-6-10-27-24(20)16-23(18-34)38-27/h4-10,15-16,21-22,34H,11-14,17-18H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 533.69 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 175136685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).