(2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole

C21H26N2 — CID 170020472

IUPAC(2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole
SMILESC[C@@H]1Nc2cccc(Cc3ccc4c(c3)[C@@H](C)[C@@H](C)N4)c2[C@@H]1C
InChIInChI=1S/C21H26N2/c1-12-14(3)22-19-9-8-16(11-18(12)19)10-17-6-5-7-20-21(17)13(2)15(4)23-20/h5-9,11-15,22-23H,10H2,1-4H3/t12-,13+,14+,15-/m0/s1
InChIKeyIKDVHPQSKGCKOO-YJNKXOJESA-N
MW306.45 g/mol
LogP5.11
Rot. Bonds2

About (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole

(2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole (PubChem CID 170020472) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name(2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole
PubChem CID170020472
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole
SMILESC[C@@H]1Nc2cccc(Cc3ccc4c(c3)[C@@H](C)[C@@H](C)N4)c2[C@@H]1C
InChIInChI=1S/C21H26N2/c1-12-14(3)22-19-9-8-16(11-18(12)19)10-17-6-5-7-20-21(17)13(2)15(4)23-20/h5-9,11-15,22-23H,10H2,1-4H3/t12-,13+,14+,15-/m0/s1
InChIKeyIKDVHPQSKGCKOO-YJNKXOJESA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole?
The IUPAC name of (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole (CID 170020472) is (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole.
What is the SMILES notation for (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole?
The canonical SMILES for (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole is C[C@@H]1Nc2cccc(Cc3ccc4c(c3)[C@@H](C)[C@@H](C)N4)c2[C@@H]1C.
What is the InChIKey of (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole?
The InChIKey is IKDVHPQSKGCKOO-YJNKXOJESA-N. The full InChI is InChI=1S/C21H26N2/c1-12-14(3)22-19-9-8-16(11-18(12)19)10-17-6-5-7-20-21(17)13(2)15(4)23-20/h5-9,11-15,22-23H,10H2,1-4H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole?
(2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole has a molecular weight of 306.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[[(2R,3R)-2,3-dimethyl-2,3-dihydro-1H-indol-5-yl]methyl]-2,3-dimethyl-2,3-dihydro-1H-indole is sourced from PubChem (CID 170020472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).