[2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate

C48H44N6O5 — CID 87369749

IUPAC[2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate
SMILESCCC(C(=O)OC(=O)Cn1c2c(c3cc(C#N)ccc31)CC(C(=O)N(C)c1ccccc1)CC2)n1c2c(c3cc(C#N)ccc31)CC(C(=O)N(C)c1ccccc1)CC2
InChIInChI=1S/C48H44N6O5/c1-4-40(54-43-20-16-31(28-50)24-37(43)39-26-33(18-22-44(39)54)47(57)52(3)35-13-9-6-10-14-35)48(58)59-45(55)29-53-41-19-15-30(27-49)23-36(41)38-25-32(17-21-42(38)53)46(56)51(2)34-11-7-5-8-12-34/h5-16,19-20,23-24,32-33,40H,4,17-18,21-22,25-26,29H2,1-3H3
InChIKeyHDPIVIQQBASIEV-UHFFFAOYSA-N
MW784.92 g/mol
LogP7.60
Rot. Bonds9

About [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate

[2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate (PubChem CID 87369749) has the molecular formula C48H44N6O5 and a molecular weight of 784.92 g/mol. Its IUPAC name is [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate.

Molecular Properties

Compound Name[2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate
PubChem CID87369749
Molecular FormulaC48H44N6O5
Molecular Weight784.92 g/mol
Exact Mass784.34
IUPAC Name[2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate
SMILESCCC(C(=O)OC(=O)Cn1c2c(c3cc(C#N)ccc31)CC(C(=O)N(C)c1ccccc1)CC2)n1c2c(c3cc(C#N)ccc31)CC(C(=O)N(C)c1ccccc1)CC2
InChIInChI=1S/C48H44N6O5/c1-4-40(54-43-20-16-31(28-50)24-37(43)39-26-33(18-22-44(39)54)47(57)52(3)35-13-9-6-10-14-35)48(58)59-45(55)29-53-41-19-15-30(27-49)23-36(41)38-25-32(17-21-42(38)53)46(56)51(2)34-11-7-5-8-12-34/h5-16,19-20,23-24,32-33,40H,4,17-18,21-22,25-26,29H2,1-3H3
InChIKeyHDPIVIQQBASIEV-UHFFFAOYSA-N
XLogP7.60
TPSA141.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate?
The IUPAC name of [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate (CID 87369749) is [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate.
What is the SMILES notation for [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate?
The canonical SMILES for [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate is CCC(C(=O)OC(=O)Cn1c2c(c3cc(C#N)ccc31)CC(C(=O)N(C)c1ccccc1)CC2)n1c2c(c3cc(C#N)ccc31)CC(C(=O)N(C)c1ccccc1)CC2.
What is the InChIKey of [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate?
The InChIKey is HDPIVIQQBASIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N6O5/c1-4-40(54-43-20-16-31(28-50)24-37(43)39-26-33(18-22-44(39)54)47(57)52(3)35-13-9-6-10-14-35)48(58)59-45(55)29-53-41-19-15-30(27-49)23-36(41)38-25-32(17-21-42(38)53)46(56)51(2)34-11-7-5-8-12-34/h5-16,19-20,23-24,32-33,40H,4,17-18,21-22,25-26,29H2,1-3H3.
What are the key properties of [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate?
[2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate has a molecular weight of 784.92 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetyl] 2-[6-cyano-3-[methyl(phenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoate is sourced from PubChem (CID 87369749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).