(2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate

C20H21ClN2O5 — CID 6737402

IUPAC(2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
SMILESCOc1cc(Cl)c(COC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OC
InChIInChI=1S/C20H21ClN2O5/c1-26-18-7-13(16(21)9-19(18)27-2)11-28-20(25)22-6-5-12-10-23-17-4-3-14(24)8-15(12)17/h3-4,7-10,23-24H,5-6,11H2,1-2H3,(H,22,25)
InChIKeyISVNBOSSYMLKOC-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.01
Rot. Bonds7

About (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate

(2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 6737402) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name(2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
PubChem CID6737402
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name(2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
SMILESCOc1cc(Cl)c(COC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OC
InChIInChI=1S/C20H21ClN2O5/c1-26-18-7-13(16(21)9-19(18)27-2)11-28-20(25)22-6-5-12-10-23-17-4-3-14(24)8-15(12)17/h3-4,7-10,23-24H,5-6,11H2,1-2H3,(H,22,25)
InChIKeyISVNBOSSYMLKOC-UHFFFAOYSA-N
XLogP4.01
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl) N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 24749698
(3-methylphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 6734996
(6-methyl-2-pyridinyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 6735938
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
[(Z)-3-chlorobut-2-enyl] N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 45109027
2-amino-N-[2-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 3344323
2-(3-chlorophenyl)ethyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 6733787
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate (CID 6737402) is (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate is COc1cc(Cl)c(COC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1OC.
What is the InChIKey of (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is ISVNBOSSYMLKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-26-18-7-13(16(21)9-19(18)27-2)11-28-20(25)22-6-5-12-10-23-17-4-3-14(24)8-15(12)17/h3-4,7-10,23-24H,5-6,11H2,1-2H3,(H,22,25).
What are the key properties of (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate?
(2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 404.85 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-dimethoxyphenyl)methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 6737402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).