hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate

C45H46N2O2 — CID 118983101

IUPAChex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate
SMILESC=C(CCCC)OC(=O)C(C)(CC)C(CC)c1ccc(Cn2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1
InChIInChI=1S/C45H46N2O2/c1-6-9-17-31(4)49-44(48)45(5,8-3)39(7-2)33-26-24-32(25-27-33)30-46-40-22-15-13-20-35(40)37-28-38-36-21-14-16-23-41(36)47(43(38)29-42(37)46)34-18-11-10-12-19-34/h10-16,18-29,39H,4,6-9,17,30H2,1-3,5H3
InChIKeyLAHUGRMMVCKGRS-UHFFFAOYSA-N
MW646.88 g/mol
LogP12.10
Rot. Bonds12

About hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate

hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate (PubChem CID 118983101) has the molecular formula C45H46N2O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate.

Molecular Properties

Compound Namehex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate
PubChem CID118983101
Molecular FormulaC45H46N2O2
Molecular Weight646.88 g/mol
Exact Mass646.36
IUPAC Namehex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate
SMILESC=C(CCCC)OC(=O)C(C)(CC)C(CC)c1ccc(Cn2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1
InChIInChI=1S/C45H46N2O2/c1-6-9-17-31(4)49-44(48)45(5,8-3)39(7-2)33-26-24-32(25-27-33)30-46-40-22-15-13-20-35(40)37-28-38-36-21-14-16-23-41(36)47(43(38)29-42(37)46)34-18-11-10-12-19-34/h10-16,18-29,39H,4,6-9,17,30H2,1-3,5H3
InChIKeyLAHUGRMMVCKGRS-UHFFFAOYSA-N
XLogP12.10
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate?
The IUPAC name of hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate (CID 118983101) is hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate.
What is the SMILES notation for hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate?
The canonical SMILES for hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate is C=C(CCCC)OC(=O)C(C)(CC)C(CC)c1ccc(Cn2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc1.
What is the InChIKey of hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate?
The InChIKey is LAHUGRMMVCKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O2/c1-6-9-17-31(4)49-44(48)45(5,8-3)39(7-2)33-26-24-32(25-27-33)30-46-40-22-15-13-20-35(40)37-28-38-36-21-14-16-23-41(36)47(43(38)29-42(37)46)34-18-11-10-12-19-34/h10-16,18-29,39H,4,6-9,17,30H2,1-3,5H3.
What are the key properties of hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate?
hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate has a molecular weight of 646.88 g/mol, XLogP of 12.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-2-yl 2-ethyl-2-methyl-3-[4-[(5-phenylindolo[2,3-b]carbazol-7-yl)methyl]phenyl]pentanoate is sourced from PubChem (CID 118983101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).