[2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid

C21H30ClN3O4 — CID 138543981

IUPAC[2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCn1c(C(C)(C)C)c(Cl)c2c(NC(=O)O)cccc21
InChIInChI=1S/C21H30ClN3O4/c1-20(2,3)17-16(22)15-13(24-18(26)27)9-7-10-14(15)25(17)12-8-11-23-19(28)29-21(4,5)6/h7,9-10,24H,8,11-12H2,1-6H3,(H,23,28)(H,26,27)
InChIKeyBORBOXNLCICKBS-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.60
Rot. Bonds5

About [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid

[2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid (PubChem CID 138543981) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid
PubChem CID138543981
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name[2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCn1c(C(C)(C)C)c(Cl)c2c(NC(=O)O)cccc21
InChIInChI=1S/C21H30ClN3O4/c1-20(2,3)17-16(22)15-13(24-18(26)27)9-7-10-14(15)25(17)12-8-11-23-19(28)29-21(4,5)6/h7,9-10,24H,8,11-12H2,1-6H3,(H,23,28)(H,26,27)
InChIKeyBORBOXNLCICKBS-UHFFFAOYSA-N
XLogP5.60
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-{[(tert-butoxy)carbonyl]amino}-2-chloro-1H-indole-1-carboxylate
CID 155978298
tert-butyl 3-(2-((tert-butoxycarbonyl)amino)ethyl)-1H-indole-1-carboxylate
CID 12065804
tert-Butyl {1-[3-chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethyl}carbamate
CID 58565370
1-[3-Chloro-1-(3-fluorophenyl)indol-2-yl]ethylcarbamic acid
CID 67996836
tert-butyl 1-(4-chlorobenzyl)-6-fluoro-1H-indol-4-ylcarbamate
CID 70564826
tert-butyl N-[2-(2-tert-butyl-6-fluoroindol-1-yl)ethyl]carbamate
CID 121258495
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
CID 123338668
tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
CID 123997848
Tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate
CID 146342974
tert-butyl (3S,4R)-3-fluoro-4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 157047683
tert-butyl N-[2-tert-butyl-1-(4-fluorophenyl)indol-4-yl]carbamate
CID 166780300
Tert-butyl 4-[[2-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 168959395

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid?
The IUPAC name of [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid (CID 138543981) is [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid?
The canonical SMILES for [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid is CC(C)(C)OC(=O)NCCCn1c(C(C)(C)C)c(Cl)c2c(NC(=O)O)cccc21.
What is the InChIKey of [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid?
The InChIKey is BORBOXNLCICKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-20(2,3)17-16(22)15-13(24-18(26)27)9-7-10-14(15)25(17)12-8-11-23-19(28)29-21(4,5)6/h7,9-10,24H,8,11-12H2,1-6H3,(H,23,28)(H,26,27).
What are the key properties of [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid?
[2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid has a molecular weight of 423.94 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3-chloro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-4-yl]carbamic acid is sourced from PubChem (CID 138543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).