3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide

C38H48N6O2 — CID 10009042

IUPAC3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIInChI=1S/C38H48N6O2/c39-37(45)27-11-17-35-31(21-27)33(23-43-35)25-7-13-29(14-8-25)41-19-5-3-1-2-4-6-20-42-30-15-9-26(10-16-30)34-24-44-36-18-12-28(38(40)46)22-32(34)36/h7,9,11-12,17-18,21-24,29-30,41-44H,1-6,8,10,13-16,19-20H2,(H2,39,45)(H2,40,46)
InChIKeyQXXXZTFUFKESQI-UHFFFAOYSA-N
MW620.84 g/mol
LogP6.94
Rot. Bonds15

About 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide

3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide (PubChem CID 10009042) has the molecular formula C38H48N6O2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide
PubChem CID10009042
Molecular FormulaC38H48N6O2
Molecular Weight620.84 g/mol
Exact Mass620.38
IUPAC Name3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIInChI=1S/C38H48N6O2/c39-37(45)27-11-17-35-31(21-27)33(23-43-35)25-7-13-29(14-8-25)41-19-5-3-1-2-4-6-20-42-30-15-9-26(10-16-30)34-24-44-36-18-12-28(38(40)46)22-32(34)36/h7,9,11-12,17-18,21-24,29-30,41-44H,1-6,8,10,13-16,19-20H2,(H2,39,45)(H2,40,46)
InChIKeyQXXXZTFUFKESQI-UHFFFAOYSA-N
XLogP6.94
TPSA141.82 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 56.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide (CID 10009042) is 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide is NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1.
What is the InChIKey of 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide?
The InChIKey is QXXXZTFUFKESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O2/c39-37(45)27-11-17-35-31(21-27)33(23-43-35)25-7-13-29(14-8-25)41-19-5-3-1-2-4-6-20-42-30-15-9-26(10-16-30)34-24-44-36-18-12-28(38(40)46)22-32(34)36/h7,9,11-12,17-18,21-24,29-30,41-44H,1-6,8,10,13-16,19-20H2,(H2,39,45)(H2,40,46).
What are the key properties of 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide?
3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide has a molecular weight of 620.84 g/mol, XLogP of 6.94, 15 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-[[4-(5-carbamoyl-1H-indol-3-yl)cyclohex-3-en-1-yl]amino]octylamino]cyclohexen-1-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 10009042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).