N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide

C22H24ClN3OS — CID 171519401

IUPACN-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1ccc(Sn2c(CNC(=O)C3(C)CC3)cc3cc(Cl)c(CN)cc32)cc1
InChIInChI=1S/C22H24ClN3OS/c1-14-3-5-18(6-4-14)28-26-17(13-25-21(27)22(2)7-8-22)9-15-10-19(23)16(12-24)11-20(15)26/h3-6,9-11H,7-8,12-13,24H2,1-2H3,(H,25,27)
InChIKeyVPADQZTZNZJZQQ-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.03
Rot. Bonds6

About N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide

N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 171519401) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID171519401
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1ccc(Sn2c(CNC(=O)C3(C)CC3)cc3cc(Cl)c(CN)cc32)cc1
InChIInChI=1S/C22H24ClN3OS/c1-14-3-5-18(6-4-14)28-26-17(13-25-21(27)22(2)7-8-22)9-15-10-19(23)16(12-24)11-20(15)26/h3-6,9-11H,7-8,12-13,24H2,1-2H3,(H,25,27)
InChIKeyVPADQZTZNZJZQQ-UHFFFAOYSA-N
XLogP5.03
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (CID 171519401) is N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is Cc1ccc(Sn2c(CNC(=O)C3(C)CC3)cc3cc(Cl)c(CN)cc32)cc1.
What is the InChIKey of N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is VPADQZTZNZJZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-14-3-5-18(6-4-14)28-26-17(13-25-21(27)22(2)7-8-22)9-15-10-19(23)16(12-24)11-20(15)26/h3-6,9-11H,7-8,12-13,24H2,1-2H3,(H,25,27).
What are the key properties of N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 413.97 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).