2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone

C46H64N6O3 — CID 67414872

IUPAC2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESNC(C(=O)N1CCCC1Cc1cn(CCOCCC(c2c[nH]c3ccccc23)C2CCCN2C(=O)C(N)C2CCCCC2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C46H64N6O3/c47-43(32-13-3-1-4-14-32)45(53)51-24-11-17-35(51)29-34-31-50(41-21-10-8-18-36(34)41)26-28-55-27-23-38(39-30-49-40-20-9-7-19-37(39)40)42-22-12-25-52(42)46(54)44(48)33-15-5-2-6-16-33/h7-10,18-21,30-33,35,38,42-44,49H,1-6,11-17,22-29,47-48H2
InChIKeyYZGFMRCTPKWNRW-UHFFFAOYSA-N
MW749.06 g/mol
LogP7.65
Rot. Bonds14

About 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone

2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 67414872) has the molecular formula C46H64N6O3 and a molecular weight of 749.06 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
PubChem CID67414872
Molecular FormulaC46H64N6O3
Molecular Weight749.06 g/mol
Exact Mass748.50
IUPAC Name2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESNC(C(=O)N1CCCC1Cc1cn(CCOCCC(c2c[nH]c3ccccc23)C2CCCN2C(=O)C(N)C2CCCCC2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C46H64N6O3/c47-43(32-13-3-1-4-14-32)45(53)51-24-11-17-35(51)29-34-31-50(41-21-10-8-18-36(34)41)26-28-55-27-23-38(39-30-49-40-20-9-7-19-37(39)40)42-22-12-25-52(42)46(54)44(48)33-15-5-2-6-16-33/h7-10,18-21,30-33,35,38,42-44,49H,1-6,11-17,22-29,47-48H2
InChIKeyYZGFMRCTPKWNRW-UHFFFAOYSA-N
XLogP7.65
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone (CID 67414872) is 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone is NC(C(=O)N1CCCC1Cc1cn(CCOCCC(c2c[nH]c3ccccc23)C2CCCN2C(=O)C(N)C2CCCCC2)c2ccccc12)C1CCCCC1.
What is the InChIKey of 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is YZGFMRCTPKWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N6O3/c47-43(32-13-3-1-4-14-32)45(53)51-24-11-17-35(51)29-34-31-50(41-21-10-8-18-36(34)41)26-28-55-27-23-38(39-30-49-40-20-9-7-19-37(39)40)42-22-12-25-52(42)46(54)44(48)33-15-5-2-6-16-33/h7-10,18-21,30-33,35,38,42-44,49H,1-6,11-17,22-29,47-48H2.
What are the key properties of 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone?
2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone has a molecular weight of 749.06 g/mol, XLogP of 7.65, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 67414872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).