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

C47H44N4O7 — CID 59476923

IUPAC[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
SMILESCCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(CO)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C47H44N4O7/c1-6-32-23-36(50(53)54)24-33-19-21-46(57-42(32)33)44(2,3)38-11-7-9-13-40(38)48(46)27-30-15-17-31(18-16-30)28-49-41-14-10-8-12-39(41)45(4,5)47(49)22-20-34-25-37(51(55)56)26-35(29-52)43(34)58-47/h7-26,52H,6,27-29H2,1-5H3
InChIKeyPBPDIKPFOHQIBI-UHFFFAOYSA-N
MW776.89 g/mol
LogP9.76
Rot. Bonds8

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

[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol (PubChem CID 59476923) has the molecular formula C47H44N4O7 and a molecular weight of 776.89 g/mol. Its IUPAC name is [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol.

Molecular Properties

Compound Name[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
PubChem CID59476923
Molecular FormulaC47H44N4O7
Molecular Weight776.89 g/mol
Exact Mass776.32
IUPAC Name[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
SMILESCCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(CO)c3O4)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C47H44N4O7/c1-6-32-23-36(50(53)54)24-33-19-21-46(57-42(32)33)44(2,3)38-11-7-9-13-40(38)48(46)27-30-15-17-31(18-16-30)28-49-41-14-10-8-12-39(41)45(4,5)47(49)22-20-34-25-37(51(55)56)26-35(29-52)43(34)58-47/h7-26,52H,6,27-29H2,1-5H3
InChIKeyPBPDIKPFOHQIBI-UHFFFAOYSA-N
XLogP9.76
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.89
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
CID 89044565
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
1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole]
CID 89135851
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752
2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
CID 44539982
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773
methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate
CID 70954401
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate
CID 7327401
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379

Frequently Asked Questions

What is the IUPAC name of [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol?
The IUPAC name of [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol (CID 59476923) is [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol.
What is the SMILES notation for [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol?
The canonical SMILES for [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol is CCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(CO)c3O4)cc2)c2ccccc2C1(C)C.
What is the InChIKey of [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol?
The InChIKey is PBPDIKPFOHQIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O7/c1-6-32-23-36(50(53)54)24-33-19-21-46(57-42(32)33)44(2,3)38-11-7-9-13-40(38)48(46)27-30-15-17-31(18-16-30)28-49-41-14-10-8-12-39(41)45(4,5)47(49)22-20-34-25-37(51(55)56)26-35(29-52)43(34)58-47/h7-26,52H,6,27-29H2,1-5H3.
What are the key properties of [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol?
[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol has a molecular weight of 776.89 g/mol, XLogP of 9.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol is sourced from PubChem (CID 59476923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).