tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate

C15H20ClN3O2 — CID 146019822

IUPACtert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(N)CN)c2ccc(Cl)cc21
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)19-8-11(12(18)7-17)10-5-4-9(16)6-13(10)19/h4-6,8,12H,7,17-18H2,1-3H3
InChIKeyGGTCIRKOADRZAL-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate

tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate (PubChem CID 146019822) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate
PubChem CID146019822
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(N)CN)c2ccc(Cl)cc21
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)19-8-11(12(18)7-17)10-5-4-9(16)6-13(10)19/h4-6,8,12H,7,17-18H2,1-3H3
InChIKeyGGTCIRKOADRZAL-UHFFFAOYSA-N
XLogP3.04
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Indole-1-ethanamine, 6-chloro-5-fluoro-alpha-methyl-, (alphaS)-, (2E)-2-butenedioate (1:1)
CID 6446435
(S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
CID 3045227
(R)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
CID 5745501
1-[2-({2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-ethyl]-imidazolidin-2-one
CID 10645487
N-(4-chlorobenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 16019089
3-(6-chloro-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 10467904
1-(Tert-butoxycarbonyl)indole
CID 3532980
1-[3-({2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-propyl]-imidazolidin-2-one
CID 10432755
3-(6-chloro-1H-indol-3-yl)-N,N-dimethylpropan-1-amine
CID 44390419
Sodium 2-[6-chloro-3-(2-methylpropyl)indol-1-yl]acetate
CID 44448924
Methyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylamino]acetate
CID 52951231
N-[6-(6-chloro-5-fluoroindol-1-yl)hexyl]-2-sulfanylacetamide
CID 137653572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate (CID 146019822) is tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(N)CN)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate?
The InChIKey is GGTCIRKOADRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-15(2,3)21-14(20)19-8-11(12(18)7-17)10-5-4-9(16)6-13(10)19/h4-6,8,12H,7,17-18H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate?
tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate has a molecular weight of 309.80 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-(1,2-diaminoethyl)indole-1-carboxylate is sourced from PubChem (CID 146019822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).