ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride

C27H33BrClN3O5S — CID 174459567

IUPACethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)OC(=O)c1c(CSc2ccc(CN)cc2)n(CC)c2cc(Br)c(O)c(CN3CCCC3)c12.Cl
InChIInChI=1S/C27H32BrN3O5S.ClH/c1-3-31-21-13-20(28)25(32)19(15-30-11-5-6-12-30)23(21)24(26(33)36-27(34)35-4-2)22(31)16-37-18-9-7-17(14-29)8-10-18;/h7-10,13,32H,3-6,11-12,14-16,29H2,1-2H3;1H
InChIKeyZIHUZQZMSJVBGW-UHFFFAOYSA-N
MW627.00 g/mol
LogP6.21
Rot. Bonds9

About ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride

ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride (PubChem CID 174459567) has the molecular formula C27H33BrClN3O5S and a molecular weight of 627.00 g/mol. Its IUPAC name is ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
PubChem CID174459567
Molecular FormulaC27H33BrClN3O5S
Molecular Weight627.00 g/mol
Exact Mass625.10
IUPAC Nameethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)OC(=O)c1c(CSc2ccc(CN)cc2)n(CC)c2cc(Br)c(O)c(CN3CCCC3)c12.Cl
InChIInChI=1S/C27H32BrN3O5S.ClH/c1-3-31-21-13-20(28)25(32)19(15-30-11-5-6-12-30)23(21)24(26(33)36-27(34)35-4-2)22(31)16-37-18-9-7-17(14-29)8-10-18;/h7-10,13,32H,3-6,11-12,14-16,29H2,1-2H3;1H
InChIKeyZIHUZQZMSJVBGW-UHFFFAOYSA-N
XLogP6.21
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Arbidol
CID 9958103
Umifenovir
CID 131411
Ethyl 6-bromo-5-hydroxy-1-methyl-2-((phenylsulfonyl)methyl)-1H-indole-3-carboxylate
CID 1124434
Arbidol Sulfone
CID 1283486
1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((3-thienylthio)methyl)-, ethyl ester, monohydrochloride
CID 3072313
Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 1252264
ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-(piperidin-1-ylmethyl)-1H-indole-3-carboxylate
CID 1124444
6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2-morpholin-4-ylmethyl-1H-indol
CID 6603288
ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((thiophen-2-ylthio)methyl)-1H-indole-3-carboxylate hydrochloride
CID 16192532
ethyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((p-tolylthio)methyl)-1H-indole-3-carboxylate hydrochloride hydrate
CID 16192590
CID 137653866
CID 137653866
6-Bromo-4-dimethylaminomethyl-5-hydroxy-2-morpholin-4-ylmethyl-1-phenyl-1H-indole-3-carboxylic acid ethyl ester
CID 1201931

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
The IUPAC name of ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride (CID 174459567) is ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride is CCOC(=O)OC(=O)c1c(CSc2ccc(CN)cc2)n(CC)c2cc(Br)c(O)c(CN3CCCC3)c12.Cl.
What is the InChIKey of ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
The InChIKey is ZIHUZQZMSJVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O5S.ClH/c1-3-31-21-13-20(28)25(32)19(15-30-11-5-6-12-30)23(21)24(26(33)36-27(34)35-4-2)22(31)16-37-18-9-7-17(14-29)8-10-18;/h7-10,13,32H,3-6,11-12,14-16,29H2,1-2H3;1H.
What are the key properties of ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?
ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride has a molecular weight of 627.00 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 174459567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).