N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C20H22F3N5O3 — CID 70216839

IUPACN-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccc(CN(C)C)o3)c2[nH]1
InChIInChI=1S/C20H22F3N5O3/c1-27(2)9-11-4-5-12(31-11)10-30-16-7-6-14(20(21,22)23)13-8-15(26-17(13)16)18(29)28(3)19(24)25/h4-8,26H,9-10H2,1-3H3,(H3,24,25)
InChIKeySTODRBLTPMFHHN-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.39
Rot. Bonds6

About N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70216839) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70216839
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC NameN-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccc(CN(C)C)o3)c2[nH]1
InChIInChI=1S/C20H22F3N5O3/c1-27(2)9-11-4-5-12(31-11)10-30-16-7-6-14(20(21,22)23)13-8-15(26-17(13)16)18(29)28(3)19(24)25/h4-8,26H,9-10H2,1-3H3,(H3,24,25)
InChIKeySTODRBLTPMFHHN-UHFFFAOYSA-N
XLogP3.39
TPSA111.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 70216282
N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
CID 70216179
7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216170
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70213784
N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide
CID 70215828
7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54233907
7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54483888
N-carbamimidoyl-6-[[5-[(dimethylamino)methyl]thiophen-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70217951
N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
CID 70213588
N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide
CID 54405043
N-carbamimidoyl-4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
CID 70216739
6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54312595

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70216839) is N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccc(CN(C)C)o3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is STODRBLTPMFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-27(2)9-11-4-5-12(31-11)10-30-16-7-6-14(20(21,22)23)13-8-15(26-17(13)16)18(29)28(3)19(24)25/h4-8,26H,9-10H2,1-3H3,(H3,24,25).
What are the key properties of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).