bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride

C41H51ClI3N7O4 — CID 157233418

IUPACbis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride
SMILESCCN(CC)CCNC(=O)c1cc2cc(I)ccc2[nH]1.CCN(CC)CCNC(=O)c1cc2cc(I)ccc2[nH]1.CCOC(=O)c1cc2cc(I)ccc2[nH]1.Cl
InChIInChI=1S/2C15H20IN3O.C11H10INO2.ClH/c2*1-3-19(4-2)8-7-17-15(20)14-10-11-9-12(16)5-6-13(11)18-14;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;/h2*5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,20);3-6,13H,2H2,1H3;1H
InChIKeyDPXGHVKYYLXVEP-UHFFFAOYSA-N
MW1122.07 g/mol
LogP9.06
Rot. Bonds14

About bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride

bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride (PubChem CID 157233418) has the molecular formula C41H51ClI3N7O4 and a molecular weight of 1122.07 g/mol. Its IUPAC name is bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride
PubChem CID157233418
Molecular FormulaC41H51ClI3N7O4
Molecular Weight1122.07 g/mol
Exact Mass1121.08
IUPAC Namebis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride
SMILESCCN(CC)CCNC(=O)c1cc2cc(I)ccc2[nH]1.CCN(CC)CCNC(=O)c1cc2cc(I)ccc2[nH]1.CCOC(=O)c1cc2cc(I)ccc2[nH]1.Cl
InChIInChI=1S/2C15H20IN3O.C11H10INO2.ClH/c2*1-3-19(4-2)8-7-17-15(20)14-10-11-9-12(16)5-6-13(11)18-14;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;/h2*5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,20);3-6,13H,2H2,1H3;1H
InChIKeyDPXGHVKYYLXVEP-UHFFFAOYSA-N
XLogP9.06
TPSA138.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.07
LogP ≤ 59.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-2-(1H-indol-2-ylformamido)-4-methylpentanamide
CID 23648426
methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 9807453
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 10650207
methyl (1R,12S)-10-(1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 15294326
methyl (1R,12S)-10-(5-methoxycarbonyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888109
methyl (1R,12S)-10-(5-acetyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888153
methyl (1R,12S)-10-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888156
methyl (1R,12S)-10-(5-methyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888203
methyl (1R,12S)-10-(5-fluoro-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888261
methyl (1R,12S)-10-(5-acetamido-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888263
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 155537892
ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
CID 44231266

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride?
The IUPAC name of bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride (CID 157233418) is bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride.
What is the SMILES notation for bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride?
The canonical SMILES for bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride is CCN(CC)CCNC(=O)c1cc2cc(I)ccc2[nH]1.CCN(CC)CCNC(=O)c1cc2cc(I)ccc2[nH]1.CCOC(=O)c1cc2cc(I)ccc2[nH]1.Cl.
What is the InChIKey of bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride?
The InChIKey is DPXGHVKYYLXVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20IN3O.C11H10INO2.ClH/c2*1-3-19(4-2)8-7-17-15(20)14-10-11-9-12(16)5-6-13(11)18-14;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;/h2*5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,20);3-6,13H,2H2,1H3;1H.
What are the key properties of bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride?
bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride has a molecular weight of 1122.07 g/mol, XLogP of 9.06, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 157233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).