(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole

C49H61N3 — CID 5387641

IUPAC(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole
SMILESCC/C=C/c1cc2c(c3[nH]ccc13)[C@@H](C)CC2C.CC/C=C/c1cc2cc[nH]c2c2c1C(C)C[C@@H]2C.CCc1cc2c(c3[nH]ccc13)[C@@H](C)CC2C
InChIInChI=1S/2C17H21N.C15H19N/c1-4-5-6-13-10-15-11(2)9-12(3)16(15)17-14(13)7-8-18-17;1-4-5-6-13-10-14-7-8-18-17(14)16-12(3)9-11(2)15(13)16;1-4-11-8-13-9(2)7-10(3)14(13)15-12(11)5-6-16-15/h2*5-8,10-12,18H,4,9H2,1-3H3;5-6,8-10,16H,4,7H2,1-3H3/b2*6-5+;/t2*11?,12-;9?,10-/m000/s1
InChIKeyCHXHHDQGDDVOMU-LCHCATCMSA-N
MW692.05 g/mol
LogP14.74
Rot. Bonds5

About (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole

(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole (PubChem CID 5387641) has the molecular formula C49H61N3 and a molecular weight of 692.05 g/mol. Its IUPAC name is (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole.

Molecular Properties

Compound Name(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole
PubChem CID5387641
Molecular FormulaC49H61N3
Molecular Weight692.05 g/mol
Exact Mass691.49
IUPAC Name(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole
SMILESCC/C=C/c1cc2c(c3[nH]ccc13)[C@@H](C)CC2C.CC/C=C/c1cc2cc[nH]c2c2c1C(C)C[C@@H]2C.CCc1cc2c(c3[nH]ccc13)[C@@H](C)CC2C
InChIInChI=1S/2C17H21N.C15H19N/c1-4-5-6-13-10-15-11(2)9-12(3)16(15)17-14(13)7-8-18-17;1-4-5-6-13-10-14-7-8-18-17(14)16-12(3)9-11(2)15(13)16;1-4-11-8-13-9(2)7-10(3)14(13)15-12(11)5-6-16-15/h2*5-8,10-12,18H,4,9H2,1-3H3;5-6,8-10,16H,4,7H2,1-3H3/b2*6-5+;/t2*11?,12-;9?,10-/m000/s1
InChIKeyCHXHHDQGDDVOMU-LCHCATCMSA-N
XLogP14.74
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.05
LogP ≤ 514.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole?
The IUPAC name of (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole (CID 5387641) is (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole.
What is the SMILES notation for (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole?
The canonical SMILES for (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole is CC/C=C/c1cc2c(c3[nH]ccc13)[C@@H](C)CC2C.CC/C=C/c1cc2cc[nH]c2c2c1C(C)C[C@@H]2C.CCc1cc2c(c3[nH]ccc13)[C@@H](C)CC2C.
What is the InChIKey of (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole?
The InChIKey is CHXHHDQGDDVOMU-LCHCATCMSA-N. The full InChI is InChI=1S/2C17H21N.C15H19N/c1-4-5-6-13-10-15-11(2)9-12(3)16(15)17-14(13)7-8-18-17;1-4-5-6-13-10-14-7-8-18-17(14)16-12(3)9-11(2)15(13)16;1-4-11-8-13-9(2)7-10(3)14(13)15-12(11)5-6-16-15/h2*5-8,10-12,18H,4,9H2,1-3H3;5-6,8-10,16H,4,7H2,1-3H3/b2*6-5+;/t2*11?,12-;9?,10-/m000/s1.
What are the key properties of (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole?
(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole has a molecular weight of 692.05 g/mol, XLogP of 14.74, 5 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole is sourced from PubChem (CID 5387641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).