cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H20N2O6 — CID 95369747

IUPACcis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H20N2O6/c1-18(2)11(12(18)16(22)23)15(21)20-13-9-6-5-8(25-3)7-10(9)19-14(13)17(24)26-4/h5-7,11-12,19H,1-4H3,(H,20,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyPBWCYOHYYMLSNC-NWDGAFQWSA-N
MW360.37 g/mol
LogP2.26
Rot. Bonds5

About cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95369747) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95369747
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namecis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H20N2O6/c1-18(2)11(12(18)16(22)23)15(21)20-13-9-6-5-8(25-3)7-10(9)19-14(13)17(24)26-4/h5-7,11-12,19H,1-4H3,(H,20,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyPBWCYOHYYMLSNC-NWDGAFQWSA-N
XLogP2.26
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
CID 5135430
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
3-[(3,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835943
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
CID 4269929
methyl 6-methoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3772154
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996805
cis-(1R,3S)-3-[[2-(cyclobutanecarbonylamino)-5-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390922
3-[[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56761980
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4019750
3-amino-6-methoxy-1H-indole-2-carbohydrazide;hydrochloride
CID 112756295

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95369747) is cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PBWCYOHYYMLSNC-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2)11(12(18)16(22)23)15(21)20-13-9-6-5-8(25-3)7-10(9)19-14(13)17(24)26-4/h5-7,11-12,19H,1-4H3,(H,20,21)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95369747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).