2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride

C21H17Cl2N5O — CID 154998770

IUPAC2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1cn(C(=O)c2cccc3ccccc23)c2ccc(Cl)cc12
InChIInChI=1S/C21H16ClN5O.ClH/c22-15-8-9-19-18(10-15)14(11-25-26-21(23)24)12-27(19)20(28)17-7-3-5-13-4-1-2-6-16(13)17;/h1-12H,(H4,23,24,26);1H/b25-11+;
InChIKeySZNREUCGBWTSBL-ZRASAZTRSA-N
MW426.31 g/mol
LogP4.17
Rot. Bonds3

About 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride

2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride (PubChem CID 154998770) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride
PubChem CID154998770
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1cn(C(=O)c2cccc3ccccc23)c2ccc(Cl)cc12
InChIInChI=1S/C21H16ClN5O.ClH/c22-15-8-9-19-18(10-15)14(11-25-26-21(23)24)12-27(19)20(28)17-7-3-5-13-4-1-2-6-16(13)17;/h1-12H,(H4,23,24,26);1H/b25-11+;
InChIKeySZNREUCGBWTSBL-ZRASAZTRSA-N
XLogP4.17
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride (CID 154998770) is 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C/c1cn(C(=O)c2cccc3ccccc23)c2ccc(Cl)cc12.
What is the InChIKey of 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride?
The InChIKey is SZNREUCGBWTSBL-ZRASAZTRSA-N. The full InChI is InChI=1S/C21H16ClN5O.ClH/c22-15-8-9-19-18(10-15)14(11-25-26-21(23)24)12-27(19)20(28)17-7-3-5-13-4-1-2-6-16(13)17;/h1-12H,(H4,23,24,26);1H/b25-11+;.
What are the key properties of 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride?
2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride has a molecular weight of 426.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-chloro-1-(naphthalene-1-carbonyl)indol-3-yl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 154998770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).