(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

C40H50INO6 — CID 165027934

IUPAC(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCCCCOc1cc(CC[C@@H]2CO2)c(I)c2ccccc12.CCCCOc1cc2c(c3ccccc13)[C@H](CO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO4.C18H21IO2/c1-5-6-11-26-19-12-18-20(17-10-8-7-9-16(17)19)15(14-24)13-23(18)21(25)27-22(2,3)4;1-2-3-10-20-17-11-13(8-9-14-12-21-14)18(19)16-7-5-4-6-15(16)17/h7-10,12,15,24H,5-6,11,13-14H2,1-4H3;4-7,11,14H,2-3,8-10,12H2,1H3/t15-;14-/m01/s1
InChIKeyMELZWZJOGPBXDM-RWSINFECSA-N
MW767.74 g/mol
LogP9.80
Rot. Bonds12

About (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 165027934) has the molecular formula C40H50INO6 and a molecular weight of 767.74 g/mol. Its IUPAC name is (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Name(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID165027934
Molecular FormulaC40H50INO6
Molecular Weight767.74 g/mol
Exact Mass767.27
IUPAC Name(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCCCCOc1cc(CC[C@@H]2CO2)c(I)c2ccccc12.CCCCOc1cc2c(c3ccccc13)[C@H](CO)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO4.C18H21IO2/c1-5-6-11-26-19-12-18-20(17-10-8-7-9-16(17)19)15(14-24)13-23(18)21(25)27-22(2,3)4;1-2-3-10-20-17-11-13(8-9-14-12-21-14)18(19)16-7-5-4-6-15(16)17/h7-10,12,15,24H,5-6,11,13-14H2,1-4H3;4-7,11,14H,2-3,8-10,12H2,1H3/t15-;14-/m01/s1
InChIKeyMELZWZJOGPBXDM-RWSINFECSA-N
XLogP9.80
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.74
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate
CID 10597437
tert-butyl (8S)-8-(hydroxymethyl)-4-methoxy-1-methyl-7,8-dihydrofuro[3,2-e]indole-6-carboxylate
CID 10426942
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
tert-butyl (1S)-5-butoxy-1-(chloromethyl)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 130458386
tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 146570238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 165027934) is (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is CCCCOc1cc(CC[C@@H]2CO2)c(I)c2ccccc12.CCCCOc1cc2c(c3ccccc13)[C@H](CO)CN2C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is MELZWZJOGPBXDM-RWSINFECSA-N. The full InChI is InChI=1S/C22H29NO4.C18H21IO2/c1-5-6-11-26-19-12-18-20(17-10-8-7-9-16(17)19)15(14-24)13-23(18)21(25)27-22(2,3)4;1-2-3-10-20-17-11-13(8-9-14-12-21-14)18(19)16-7-5-4-6-15(16)17/h7-10,12,15,24H,5-6,11,13-14H2,1-4H3;4-7,11,14H,2-3,8-10,12H2,1H3/t15-;14-/m01/s1.
What are the key properties of (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
(2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 767.74 g/mol, XLogP of 9.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-butoxy-1-iodonaphthalen-2-yl)ethyl]oxirane;tert-butyl (1S)-5-butoxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 165027934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).