[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride

C48H62ClN7O8 — CID 88836402

IUPAC[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride
SMILESCC(C)NCCCNC(=O)C1C2CC(OC(=O)c3c[nH]c4ccccc34)C(C2)C1C(=O)NC(=O)C1C2CC(CC2OC(=O)c2c[nH]c3ccccc23)C1C(=O)NCCCNC(C)C.Cl
InChIInChI=1S/C48H61N7O8.ClH/c1-25(2)49-15-9-17-51-43(56)39-27-19-31(37(21-27)62-47(60)33-23-53-35-13-7-5-11-29(33)35)41(39)45(58)55-46(59)42-32-20-28(40(42)44(57)52-18-10-16-50-26(3)4)22-38(32)63-48(61)34-24-54-36-14-8-6-12-30(34)36;/h5-8,11-14,23-28,31-32,37-42,49-50,53-54H,9-10,15-22H2,1-4H3,(H,51,56)(H,52,57)(H,55,58,59);1H
InChIKeyOKXSMBFEIJIOEZ-UHFFFAOYSA-N
MW900.52 g/mol
LogP5.02
Rot. Bonds18

About [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride

[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride (PubChem CID 88836402) has the molecular formula C48H62ClN7O8 and a molecular weight of 900.52 g/mol. Its IUPAC name is [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride
PubChem CID88836402
Molecular FormulaC48H62ClN7O8
Molecular Weight900.52 g/mol
Exact Mass899.43
IUPAC Name[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride
SMILESCC(C)NCCCNC(=O)C1C2CC(OC(=O)c3c[nH]c4ccccc34)C(C2)C1C(=O)NC(=O)C1C2CC(CC2OC(=O)c2c[nH]c3ccccc23)C1C(=O)NCCCNC(C)C.Cl
InChIInChI=1S/C48H61N7O8.ClH/c1-25(2)49-15-9-17-51-43(56)39-27-19-31(37(21-27)62-47(60)33-23-53-35-13-7-5-11-29(33)35)41(39)45(58)55-46(59)42-32-20-28(40(42)44(57)52-18-10-16-50-26(3)4)22-38(32)63-48(61)34-24-54-36-14-8-6-12-30(34)36;/h5-8,11-14,23-28,31-32,37-42,49-50,53-54H,9-10,15-22H2,1-4H3,(H,51,56)(H,52,57)(H,55,58,59);1H
InChIKeyOKXSMBFEIJIOEZ-UHFFFAOYSA-N
XLogP5.02
TPSA212.61 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.52
LogP ≤ 55.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride with MolForge

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Related Compounds

[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate
CID 54364678
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate
CID 88839500
[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate
CID 54484526
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 89080474
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
1-azatricyclo[3.3.1.13,7]decan-4-yl 1H-indole-3-carboxylate
CID 25050290
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
N-(2-cyclopentylethyl)-1H-indole-3-carboxamide
CID 47267271
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1H-indole-3-carboxylate
CID 8606926

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride?
The IUPAC name of [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride (CID 88836402) is [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride.
What is the SMILES notation for [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride?
The canonical SMILES for [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride is CC(C)NCCCNC(=O)C1C2CC(OC(=O)c3c[nH]c4ccccc34)C(C2)C1C(=O)NC(=O)C1C2CC(CC2OC(=O)c2c[nH]c3ccccc23)C1C(=O)NCCCNC(C)C.Cl.
What is the InChIKey of [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride?
The InChIKey is OKXSMBFEIJIOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N7O8.ClH/c1-25(2)49-15-9-17-51-43(56)39-27-19-31(37(21-27)62-47(60)33-23-53-35-13-7-5-11-29(33)35)41(39)45(58)55-46(59)42-32-20-28(40(42)44(57)52-18-10-16-50-26(3)4)22-38(32)63-48(61)34-24-54-36-14-8-6-12-30(34)36;/h5-8,11-14,23-28,31-32,37-42,49-50,53-54H,9-10,15-22H2,1-4H3,(H,51,56)(H,52,57)(H,55,58,59);1H.
What are the key properties of [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride?
[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride has a molecular weight of 900.52 g/mol, XLogP of 5.02, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 88836402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).