[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate

C22H30ClN3O6S — CID 59677041

IUPAC[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](COS(C)(=O)=O)CC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H30ClN3O6S/c1-22(2,3)32-21(28)26-18-9-13(12-31-33(4,29)30)5-7-17(18)25-20(27)19-11-14-10-15(23)6-8-16(14)24-19/h6,8,10-11,13,17-18,24H,5,7,9,12H2,1-4H3,(H,25,27)(H,26,28)/t13-,17-,18+/m0/s1
InChIKeyVANLKBAKPCROTH-DOPJRALCSA-N
MW500.02 g/mol
LogP3.59
Rot. Bonds6

About [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate

[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate (PubChem CID 59677041) has the molecular formula C22H30ClN3O6S and a molecular weight of 500.02 g/mol. Its IUPAC name is [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
PubChem CID59677041
Molecular FormulaC22H30ClN3O6S
Molecular Weight500.02 g/mol
Exact Mass499.15
IUPAC Name[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](COS(C)(=O)=O)CC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H30ClN3O6S/c1-22(2,3)32-21(28)26-18-9-13(12-31-33(4,29)30)5-7-17(18)25-20(27)19-11-14-10-15(23)6-8-16(14)24-19/h6,8,10-11,13,17-18,24H,5,7,9,12H2,1-4H3,(H,25,27)(H,26,28)/t13-,17-,18+/m0/s1
InChIKeyVANLKBAKPCROTH-DOPJRALCSA-N
XLogP3.59
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 91268112
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-4-(methanesulfonamidomethyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 147888827
N-[(1R,2S)-2-amino-4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]-5-chloro-1H-indole-2-carboxamide;hydrochloride
CID 70662076
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
tert-butyl 1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 66785253
tert-butyl N-[(6S,7R)-2-hydroxy-6-[(5-methyl-1H-indole-2-carbonyl)amino]spiro[2.5]octan-7-yl]carbamate
CID 163728867
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
5-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-indole-2-carboxamide
CID 154568197
N-[(3aS,5R,6S,7aR)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68905442
N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68907064
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate (CID 59677041) is [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](COS(C)(=O)=O)CC[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
The InChIKey is VANLKBAKPCROTH-DOPJRALCSA-N. The full InChI is InChI=1S/C22H30ClN3O6S/c1-22(2,3)32-21(28)26-18-9-13(12-31-33(4,29)30)5-7-17(18)25-20(27)19-11-14-10-15(23)6-8-16(14)24-19/h6,8,10-11,13,17-18,24H,5,7,9,12H2,1-4H3,(H,25,27)(H,26,28)/t13-,17-,18+/m0/s1.
What are the key properties of [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate has a molecular weight of 500.02 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 59677041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).