tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate

C19H25Cl2N3O4 — CID 170427628

IUPACtert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C19H25Cl2N3O4/c1-18(2,3)27-16(25)22-9-10-7-11-13(24-17(26)28-19(4,5)6)8-12(20)14(21)15(11)23-10/h7-8,23H,9H2,1-6H3,(H,22,25)(H,24,26)
InChIKeyROMSJEPCFSIGGX-UHFFFAOYSA-N
MW430.33 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate

tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate (PubChem CID 170427628) has the molecular formula C19H25Cl2N3O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
PubChem CID170427628
Molecular FormulaC19H25Cl2N3O4
Molecular Weight430.33 g/mol
Exact Mass429.12
IUPAC Nametert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C19H25Cl2N3O4/c1-18(2,3)27-16(25)22-9-10-7-11-13(24-17(26)28-19(4,5)6)8-12(20)14(21)15(11)23-10/h7-8,23H,9H2,1-6H3,(H,22,25)(H,24,26)
InChIKeyROMSJEPCFSIGGX-UHFFFAOYSA-N
XLogP5.85
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate with MolForge

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Related Compounds

methyl [(5-chloro-1H-indol-2-yl)methyl]carbamate
CID 1245948
US11142526, Example 112
CID 137533172
1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 158840273
tert-butyl 8,9-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396667
tert-butyl 9,10-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396855
tert-butyl 7,8-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22397004
5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methylpenta-2,4-dienamide
CID 54438017
tert-butyl N-[2-(6-chloro-1H-indol-2-yl)ethyl]carbamate
CID 56990740
tert-butyl 6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate
CID 68760885
6,7-Dichloro-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192329
1,1-Dimethylethyl 4-(6-chloro-1H-indol-4-yl)-1-piperazinecarboxylate
CID 69537626
1,1-Dimethylethyl 4-(7-chloro-1H-indol-4-yl)-1-piperazinecarboxylate
CID 69537633

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate (CID 170427628) is tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
The InChIKey is ROMSJEPCFSIGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O4/c1-18(2,3)27-16(25)22-9-10-7-11-13(24-17(26)28-19(4,5)6)8-12(20)14(21)15(11)23-10/h7-8,23H,9H2,1-6H3,(H,22,25)(H,24,26).
What are the key properties of tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate has a molecular weight of 430.33 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate is sourced from PubChem (CID 170427628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).