(3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole

C33H42N6 — CID 130440417

IUPAC(3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
SMILESCC[C@@H]1CN(C(C)C)c2ccc(-c3cn(C)nc3CC[C@H]3CN(CC)c4ccc(-c5cnn(C)c5)cc43)cc21
InChIInChI=1S/C33H42N6/c1-7-23-20-39(22(3)4)33-14-11-25(16-28(23)33)30-21-37(6)35-31(30)12-9-26-19-38(8-2)32-13-10-24(15-29(26)32)27-17-34-36(5)18-27/h10-11,13-18,21-23,26H,7-9,12,19-20H2,1-6H3/t23-,26+/m1/s1
InChIKeyCIFBVRXYJGUXGE-BVAGGSTKSA-N
MW522.74 g/mol
LogP6.77
Rot. Bonds8

About (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole

(3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole (PubChem CID 130440417) has the molecular formula C33H42N6 and a molecular weight of 522.74 g/mol. Its IUPAC name is (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole.

Molecular Properties

Compound Name(3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
PubChem CID130440417
Molecular FormulaC33H42N6
Molecular Weight522.74 g/mol
Exact Mass522.35
IUPAC Name(3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
SMILESCC[C@@H]1CN(C(C)C)c2ccc(-c3cn(C)nc3CC[C@H]3CN(CC)c4ccc(-c5cnn(C)c5)cc43)cc21
InChIInChI=1S/C33H42N6/c1-7-23-20-39(22(3)4)33-14-11-25(16-28(23)33)30-21-37(6)35-31(30)12-9-26-19-38(8-2)32-13-10-24(15-29(26)32)27-17-34-36(5)18-27/h10-11,13-18,21-23,26H,7-9,12,19-20H2,1-6H3/t23-,26+/m1/s1
InChIKeyCIFBVRXYJGUXGE-BVAGGSTKSA-N
XLogP6.77
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
The IUPAC name of (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole (CID 130440417) is (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole.
What is the SMILES notation for (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
The canonical SMILES for (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole is CC[C@@H]1CN(C(C)C)c2ccc(-c3cn(C)nc3CC[C@H]3CN(CC)c4ccc(-c5cnn(C)c5)cc43)cc21.
What is the InChIKey of (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
The InChIKey is CIFBVRXYJGUXGE-BVAGGSTKSA-N. The full InChI is InChI=1S/C33H42N6/c1-7-23-20-39(22(3)4)33-14-11-25(16-28(23)33)30-21-37(6)35-31(30)12-9-26-19-38(8-2)32-13-10-24(15-29(26)32)27-17-34-36(5)18-27/h10-11,13-18,21-23,26H,7-9,12,19-20H2,1-6H3/t23-,26+/m1/s1.
What are the key properties of (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole?
(3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole has a molecular weight of 522.74 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-[2-[4-[(3S)-3-ethyl-1-propan-2-yl-2,3-dihydroindol-5-yl]-1-methylpyrazol-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole is sourced from PubChem (CID 130440417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).