ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine

C31H45N3O — CID 144690693

IUPACethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine
SMILESC=Cc1c(N(CC)CC)cc2c(c1/C=C\C)N=CC1(O2)N(C)c2ccccc2C1(C)C.CC.CC
InChIInChI=1S/C27H33N3O.2C2H6/c1-8-14-20-19(9-2)23(30(10-3)11-4)17-24-25(20)28-18-27(31-24)26(5,6)21-15-12-13-16-22(21)29(27)7;2*1-2/h8-9,12-18H,2,10-11H2,1,3-7H3;2*1-2H3/b14-8-;;
InChIKeyYQOFJKICGHHXLN-KPHFHJPJSA-N
MW475.72 g/mol
LogP8.48
Rot. Bonds5

About ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine

ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine (PubChem CID 144690693) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine.

Molecular Properties

Compound Nameethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine
PubChem CID144690693
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC Nameethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine
SMILESC=Cc1c(N(CC)CC)cc2c(c1/C=C\C)N=CC1(O2)N(C)c2ccccc2C1(C)C.CC.CC
InChIInChI=1S/C27H33N3O.2C2H6/c1-8-14-20-19(9-2)23(30(10-3)11-4)17-24-25(20)28-18-27(31-24)26(5,6)21-15-12-13-16-22(21)29(27)7;2*1-2/h8-9,12-18H,2,10-11H2,1,3-7H3;2*1-2H3/b14-8-;;
InChIKeyYQOFJKICGHHXLN-KPHFHJPJSA-N
XLogP8.48
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine?
The IUPAC name of ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine (CID 144690693) is ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine.
What is the SMILES notation for ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine?
The canonical SMILES for ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine is C=Cc1c(N(CC)CC)cc2c(c1/C=C\C)N=CC1(O2)N(C)c2ccccc2C1(C)C.CC.CC.
What is the InChIKey of ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine?
The InChIKey is YQOFJKICGHHXLN-KPHFHJPJSA-N. The full InChI is InChI=1S/C27H33N3O.2C2H6/c1-8-14-20-19(9-2)23(30(10-3)11-4)17-24-25(20)28-18-27(31-24)26(5,6)21-15-12-13-16-22(21)29(27)7;2*1-2/h8-9,12-18H,2,10-11H2,1,3-7H3;2*1-2H3/b14-8-;;.
What are the key properties of ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine?
ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine has a molecular weight of 475.72 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethenyl-N,N-diethyl-1',3',3'-trimethyl-5-[(Z)-prop-1-enyl]spiro[1,4-benzoxazine-2,2'-indole]-7-amine is sourced from PubChem (CID 144690693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).