1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine

C46H44N4O4S2 — CID 89044541

IUPAC1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine
SMILESCSc1cc(N)cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H44N4O4S2/c1-43(2)35-11-7-9-13-37(35)48(45(43)21-19-31-23-33(47)25-39(55-5)41(31)53-45)27-29-15-17-30(18-16-29)28-49-38-14-10-8-12-36(38)44(3,4)46(49)22-20-32-24-34(50(51)52)26-40(56-6)42(32)54-46/h7-26H,27-28,47H2,1-6H3
InChIKeyANOBKWQOVXFLEI-UHFFFAOYSA-N
MW781.02 g/mol
LogP10.82
Rot. Bonds7

About 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine

1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine (PubChem CID 89044541) has the molecular formula C46H44N4O4S2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine.

Molecular Properties

Compound Name1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine
PubChem CID89044541
Molecular FormulaC46H44N4O4S2
Molecular Weight781.02 g/mol
Exact Mass780.28
IUPAC Name1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine
SMILESCSc1cc(N)cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C46H44N4O4S2/c1-43(2)35-11-7-9-13-37(35)48(45(43)21-19-31-23-33(47)25-39(55-5)41(31)53-45)27-29-15-17-30(18-16-29)28-49-38-14-10-8-12-36(38)44(3,4)46(49)22-20-32-24-34(50(51)52)26-40(56-6)42(32)54-46/h7-26H,27-28,47H2,1-6H3
InChIKeyANOBKWQOVXFLEI-UHFFFAOYSA-N
XLogP10.82
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine?
The IUPAC name of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine (CID 89044541) is 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine.
What is the SMILES notation for 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine?
The canonical SMILES for 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine is CSc1cc(N)cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(SC)c3O4)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine?
The InChIKey is ANOBKWQOVXFLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N4O4S2/c1-43(2)35-11-7-9-13-37(35)48(45(43)21-19-31-23-33(47)25-39(55-5)41(31)53-45)27-29-15-17-30(18-16-29)28-49-38-14-10-8-12-36(38)44(3,4)46(49)22-20-32-24-34(50(51)52)26-40(56-6)42(32)54-46/h7-26H,27-28,47H2,1-6H3.
What are the key properties of 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine?
1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine has a molecular weight of 781.02 g/mol, XLogP of 10.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanylspiro[chromene-2,2'-indole]-6-amine is sourced from PubChem (CID 89044541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).