[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate

C24H24N2O5 — CID 7327401

IUPAC[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H24N2O5/c1-15(2)22(27)30-14-17-13-18(26(28)29)12-16-10-11-24(31-21(16)17)23(3,4)19-8-6-7-9-20(19)25(24)5/h6-13H,1,14H2,2-5H3/t24-/m1/s1
InChIKeyNOERUYRJLFIFRZ-XMMPIXPASA-N
MW420.47 g/mol
LogP4.74
Rot. Bonds4

About [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate

[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate (PubChem CID 7327401) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate
PubChem CID7327401
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H24N2O5/c1-15(2)22(27)30-14-17-13-18(26(28)29)12-16-10-11-24(31-21(16)17)23(3,4)19-8-6-7-9-20(19)25(24)5/h6-13H,1,14H2,2-5H3/t24-/m1/s1
InChIKeyNOERUYRJLFIFRZ-XMMPIXPASA-N
XLogP4.74
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
[1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate
CID 172972902
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
CID 44539982
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
[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
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
methyl 5-[8-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]pentanoate
CID 70954401
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039

Frequently Asked Questions

What is the IUPAC name of [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate (CID 7327401) is [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C.
What is the InChIKey of [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate?
The InChIKey is NOERUYRJLFIFRZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N2O5/c1-15(2)22(27)30-14-17-13-18(26(28)29)12-16-10-11-24(31-21(16)17)23(3,4)19-8-6-7-9-20(19)25(24)5/h6-13H,1,14H2,2-5H3/t24-/m1/s1.
What are the key properties of [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate?
[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate has a molecular weight of 420.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 7327401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).