2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid

C29H37N3O4 — CID 68505199

IUPAC2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CNCCN(C)C)n(CC(=O)O)c2c1
InChIInChI=1S/C29H37N3O4/c1-31(2)16-15-30-18-22-11-7-8-12-23(22)28-27(20-9-5-4-6-10-20)24-14-13-21(29(35)36-3)17-25(24)32(28)19-26(33)34/h7-8,11-14,17,20,30H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)
InChIKeyTXVHNSKTNDRGMQ-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.88
Rot. Bonds10

About 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid

2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid (PubChem CID 68505199) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid
PubChem CID68505199
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CNCCN(C)C)n(CC(=O)O)c2c1
InChIInChI=1S/C29H37N3O4/c1-31(2)16-15-30-18-22-11-7-8-12-23(22)28-27(20-9-5-4-6-10-20)24-14-13-21(29(35)36-3)17-25(24)32(28)19-26(33)34/h7-8,11-14,17,20,30H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)
InChIKeyTXVHNSKTNDRGMQ-UHFFFAOYSA-N
XLogP4.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid (CID 68505199) is 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CNCCN(C)C)n(CC(=O)O)c2c1.
What is the InChIKey of 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid?
The InChIKey is TXVHNSKTNDRGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-31(2)16-15-30-18-22-11-7-8-12-23(22)28-27(20-9-5-4-6-10-20)24-14-13-21(29(35)36-3)17-25(24)32(28)19-26(33)34/h7-8,11-14,17,20,30H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid?
2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid has a molecular weight of 491.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-2-[2-[[2-(dimethylamino)ethylamino]methyl]phenyl]-6-methoxycarbonylindol-1-yl]acetic acid is sourced from PubChem (CID 68505199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).