N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide

C22H24ClN5O2 — CID 22370147

IUPACN-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(Oc3cccc(CN4CCCC4)c3)cc2[nH]1
InChIInChI=1S/C22H24ClN5O2/c1-27(22(24)25)21(29)20-12-17-18(23)10-16(11-19(17)26-20)30-15-6-4-5-14(9-15)13-28-7-2-3-8-28/h4-6,9-12,26H,2-3,7-8,13H2,1H3,(H3,24,25)
InChIKeyIXZWKRALOCGCDB-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.17
Rot. Bonds5

About N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide

N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide (PubChem CID 22370147) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
PubChem CID22370147
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(Oc3cccc(CN4CCCC4)c3)cc2[nH]1
InChIInChI=1S/C22H24ClN5O2/c1-27(22(24)25)21(29)20-12-17-18(23)10-16(11-19(17)26-20)30-15-6-4-5-14(9-15)13-28-7-2-3-8-28/h4-6,9-12,26H,2-3,7-8,13H2,1H3,(H3,24,25)
InChIKeyIXZWKRALOCGCDB-UHFFFAOYSA-N
XLogP4.17
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.17
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

3-(4-(3-((4-chloro-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
CID 44434354
2,3-dihydro-1H-indol-1-yl(6-methoxy-1H-indol-2-yl)methanone
CID 4904218
[4-[2-(3-chloro-4-methylphenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 71724997
6-methoxy-N-methyl-N-{[2-(pyrrolidin-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
CID 51119309
US10533010, Example I-43
CID 118406919
3-Chloro-N-{2-[5-(6-methoxy-1H-indol-2-YL)-1,2,4-oxadiazol-3-YL]ethyl}-N-methylbenzamide
CID 136031399
6-(3-aminopropoxy)-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 22071981
N-carbamimidoyl-N-methyl-6-(3-pyrrolidin-1-ylpropoxy)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53677712
N-carbamimidoyl-N-methyl-6-[4-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53679002
N-carbamimidoyl-N-methyl-6-[2-(piperidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53705230
N-carbamimidoyl-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53735622
N-carbamimidoyl-6-[[3-(diethylaminomethyl)phenyl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 53738357

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide (CID 22370147) is N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(Oc3cccc(CN4CCCC4)c3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The InChIKey is IXZWKRALOCGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-27(22(24)25)21(29)20-12-17-18(23)10-16(11-19(17)26-20)30-15-6-4-5-14(9-15)13-28-7-2-3-8-28/h4-6,9-12,26H,2-3,7-8,13H2,1H3,(H3,24,25).
What are the key properties of N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-4-chloro-N-methyl-6-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 22370147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).