methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate

C22H30ClN3O4 — CID 59494910

IUPACmethyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCn1cc(Cl)c2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc21
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(28)26(16-7-8-16)13-15-6-9-17-18(23)14-25(19(17)12-15)11-10-24(4)20(27)29-5/h6,9,12,14,16H,7-8,10-11,13H2,1-5H3
InChIKeyJFQZOSNQNZIQEN-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.89
Rot. Bonds6

About methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate

methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate (PubChem CID 59494910) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate
PubChem CID59494910
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Namemethyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCn1cc(Cl)c2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc21
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(28)26(16-7-8-16)13-15-6-9-17-18(23)14-25(19(17)12-15)11-10-24(4)20(27)29-5/h6,9,12,14,16H,7-8,10-11,13H2,1-5H3
InChIKeyJFQZOSNQNZIQEN-UHFFFAOYSA-N
XLogP4.89
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
CID 141222095
tert-butyl 2-[[1-(2-aminoethyl)-3-chloroindol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494528
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-[[3-benzyl-1-(3-hydroxypropyl)indazol-6-yl]methyl]-N-cyclopropylcarbamate
CID 126583534
tert-butyl N-[[2-chloro-5-[2-(methylcarbamoyloxy)ethyl]phenyl]methyl]-N-cyclopropylcarbamate
CID 67148615
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
CID 67148487
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one
CID 158539709
tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate
CID 177077716
methyl 4-[3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-phenylindol-1-yl]butanoate
CID 174604972

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate (CID 59494910) is methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate is COC(=O)N(C)CCn1cc(Cl)c2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc21.
What is the InChIKey of methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is JFQZOSNQNZIQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(28)26(16-7-8-16)13-15-6-9-17-18(23)14-25(19(17)12-15)11-10-24(4)20(27)29-5/h6,9,12,14,16H,7-8,10-11,13H2,1-5H3.
What are the key properties of methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate?
methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 435.95 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59494910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).