2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid

C22H22ClN3O5 — CID 66813186

IUPAC2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
SMILESCOc1ccc2c(c1)c(CC(=O)NCCNC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O5/c1-13-17(12-20(27)24-9-10-25-22(29)30)18-11-16(31-2)7-8-19(18)26(13)21(28)14-3-5-15(23)6-4-14/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,27)(H,29,30)
InChIKeyPWZZLOWSHKHVNQ-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.23
Rot. Bonds7

About 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid

2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid (PubChem CID 66813186) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
PubChem CID66813186
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
SMILESCOc1ccc2c(c1)c(CC(=O)NCCNC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O5/c1-13-17(12-20(27)24-9-10-25-22(29)30)18-11-16(31-2)7-8-19(18)26(13)21(28)14-3-5-15(23)6-4-14/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,27)(H,29,30)
InChIKeyPWZZLOWSHKHVNQ-UHFFFAOYSA-N
XLogP3.23
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71293802
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
CID 54577978
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid (CID 66813186) is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid is COc1ccc2c(c1)c(CC(=O)NCCNC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid?
The InChIKey is PWZZLOWSHKHVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-13-17(12-20(27)24-9-10-25-22(29)30)18-11-16(31-2)7-8-19(18)26(13)21(28)14-3-5-15(23)6-4-14/h3-8,11,25H,9-10,12H2,1-2H3,(H,24,27)(H,29,30).
What are the key properties of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid?
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid has a molecular weight of 443.89 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid is sourced from PubChem (CID 66813186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).