N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide

C23H24F3N5O2 — CID 70215032

IUPACN-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccccc3CN3CCCC3)c2[nH]1
InChIInChI=1S/C23H24F3N5O2/c1-28-22(27)30-21(32)17-12-15-16(23(24,25)26)8-9-19(20(15)29-17)33-18-7-3-2-6-14(18)13-31-10-4-5-11-31/h2-3,6-9,12,29H,4-5,10-11,13H2,1H3,(H3,27,28,30,32)
InChIKeyKOYJQGZSGMGJAV-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.25
Rot. Bonds5

About N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70215032) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70215032
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC NameN-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccccc3CN3CCCC3)c2[nH]1
InChIInChI=1S/C23H24F3N5O2/c1-28-22(27)30-21(32)17-12-15-16(23(24,25)26)8-9-19(20(15)29-17)33-18-7-3-2-6-14(18)13-31-10-4-5-11-31/h2-3,6-9,12,29H,4-5,10-11,13H2,1H3,(H3,27,28,30,32)
InChIKeyKOYJQGZSGMGJAV-UHFFFAOYSA-N
XLogP4.25
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70215082
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218110
N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70214887
N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide
CID 139697399
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
7-[4-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213833
7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
CID 160589757
7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
CID 70216450
6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216378
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 142650473

Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70215032) is N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)ccc(Oc3ccccc3CN3CCCC3)c2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is KOYJQGZSGMGJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-28-22(27)30-21(32)17-12-15-16(23(24,25)26)8-9-19(20(15)29-17)33-18-7-3-2-6-14(18)13-31-10-4-5-11-31/h2-3,6-9,12,29H,4-5,10-11,13H2,1H3,(H3,27,28,30,32).
What are the key properties of N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70215032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).