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

C22H26ClN5O2 — CID 54157917

IUPACN-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(Oc3ccc(CN(CC)CC)cc3)cc2[nH]1
InChIInChI=1S/C22H26ClN5O2/c1-4-28(5-2)13-14-6-8-15(9-7-14)30-16-10-18(23)17-12-20(26-19(17)11-16)21(29)27(3)22(24)25/h6-12,26H,4-5,13H2,1-3H3,(H3,24,25)
InChIKeyOMJNLAKMLHTGJM-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.42
Rot. Bonds7

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

N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide (PubChem CID 54157917) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide
PubChem CID54157917
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC NameN-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(Oc3ccc(CN(CC)CC)cc3)cc2[nH]1
InChIInChI=1S/C22H26ClN5O2/c1-4-28(5-2)13-14-6-8-15(9-7-14)30-16-10-18(23)17-12-20(26-19(17)11-16)21(29)27(3)22(24)25/h6-12,26H,4-5,13H2,1-3H3,(H3,24,25)
InChIKeyOMJNLAKMLHTGJM-UHFFFAOYSA-N
XLogP4.42
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.42
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-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide (CID 54157917) is N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(Cl)cc(Oc3ccc(CN(CC)CC)cc3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is OMJNLAKMLHTGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-4-28(5-2)13-14-6-8-15(9-7-14)30-16-10-18(23)17-12-20(26-19(17)11-16)21(29)27(3)22(24)25/h6-12,26H,4-5,13H2,1-3H3,(H3,24,25).
What are the key properties of N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 54157917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).