methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate

C14H16IN3O3 — CID 10092427

IUPACmethyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIInChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBMRSKORHUNWKLU-UHFFFAOYSA-N
MW401.20 g/mol
LogP2.63
Rot. Bonds4

About methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate

methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate (PubChem CID 10092427) has the molecular formula C14H16IN3O3 and a molecular weight of 401.20 g/mol. Its IUPAC name is methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate
PubChem CID10092427
Molecular FormulaC14H16IN3O3
Molecular Weight401.20 g/mol
Exact Mass401.02
IUPAC Namemethyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIInChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBMRSKORHUNWKLU-UHFFFAOYSA-N
XLogP2.63
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate?
The IUPAC name of methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate (CID 10092427) is methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate?
The canonical SMILES for methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate is COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1.
What is the InChIKey of methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate?
The InChIKey is BMRSKORHUNWKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate?
methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate has a molecular weight of 401.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate is sourced from PubChem (CID 10092427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).