N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide

C22H24ClN5O2 — CID 22369979

IUPACN-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3cccc(CN4CCCC4)c3)c2[nH]1
InChIInChI=1S/C22H24ClN5O2/c1-27(22(24)25)21(29)18-12-16-17(23)7-8-19(20(16)26-18)30-15-6-4-5-14(11-15)13-28-9-2-3-10-28/h4-8,11-12,26H,2-3,9-10,13H2,1H3,(H3,24,25)
InChIKeyKTYXIWNITAATBI-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.17
Rot. Bonds5

About N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide

N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide (PubChem CID 22369979) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
PubChem CID22369979
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3cccc(CN4CCCC4)c3)c2[nH]1
InChIInChI=1S/C22H24ClN5O2/c1-27(22(24)25)21(29)18-12-16-17(23)7-8-19(20(16)26-18)30-15-6-4-5-14(11-15)13-28-9-2-3-10-28/h4-8,11-12,26H,2-3,9-10,13H2,1H3,(H3,24,25)
InChIKeyKTYXIWNITAATBI-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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Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide (CID 22369979) is N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)ccc(Oc3cccc(CN4CCCC4)c3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The InChIKey is KTYXIWNITAATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-27(22(24)25)21(29)18-12-16-17(23)7-8-19(20(16)26-18)30-15-6-4-5-14(11-15)13-28-9-2-3-10-28/h4-8,11-12,26H,2-3,9-10,13H2,1H3,(H3,24,25).
What are the key properties of N-carbamimidoyl-4-chloro-N-methyl-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
N-carbamimidoyl-4-chloro-N-methyl-7-[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-7-[3-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 22369979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).