1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride

C27H22ClN5O3 — CID 68601632

IUPAC1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride
SMILESCc1noc2cc3c(cc12)C1(CO3)C(=O)N(Cc2ccc(-c3cc(N)n[nH]3)cc2)c2ccccc21.Cl
InChIInChI=1S/C27H21N5O3.ClH/c1-15-18-10-20-24(12-23(18)35-31-15)34-14-27(20)19-4-2-3-5-22(19)32(26(27)33)13-16-6-8-17(9-7-16)21-11-25(28)30-29-21;/h2-12H,13-14H2,1H3,(H3,28,29,30);1H
InChIKeyKVLZMVHMVLSYCN-UHFFFAOYSA-N
MW499.96 g/mol
LogP4.76
Rot. Bonds3

About 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride

1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride (PubChem CID 68601632) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride
PubChem CID68601632
Molecular FormulaC27H22ClN5O3
Molecular Weight499.96 g/mol
Exact Mass499.14
IUPAC Name1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride
SMILESCc1noc2cc3c(cc12)C1(CO3)C(=O)N(Cc2ccc(-c3cc(N)n[nH]3)cc2)c2ccccc21.Cl
InChIInChI=1S/C27H21N5O3.ClH/c1-15-18-10-20-24(12-23(18)35-31-15)34-14-27(20)19-4-2-3-5-22(19)32(26(27)33)13-16-6-8-17(9-7-16)21-11-25(28)30-29-21;/h2-12H,13-14H2,1H3,(H3,28,29,30);1H
InChIKeyKVLZMVHMVLSYCN-UHFFFAOYSA-N
XLogP4.76
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride (CID 68601632) is 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride is Cc1noc2cc3c(cc12)C1(CO3)C(=O)N(Cc2ccc(-c3cc(N)n[nH]3)cc2)c2ccccc21.Cl.
What is the InChIKey of 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride?
The InChIKey is KVLZMVHMVLSYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3.ClH/c1-15-18-10-20-24(12-23(18)35-31-15)34-14-27(20)19-4-2-3-5-22(19)32(26(27)33)13-16-6-8-17(9-7-16)21-11-25(28)30-29-21;/h2-12H,13-14H2,1H3,(H3,28,29,30);1H.
What are the key properties of 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride?
1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride has a molecular weight of 499.96 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(3-amino-1H-pyrazol-5-yl)phenyl]methyl]-3-methylspiro[6H-furo[3,2-f][1,2]benzoxazole-5,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 68601632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).