2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate

C49H68Cl2N10O4S2 — CID 87482765

About 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate

2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 87482765) has the molecular formula C49H68Cl2N10O4S2 and a molecular weight of 996.19 g/mol. Its IUPAC name is 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 87482765
• Molecular Formula: C49H68Cl2N10O4S2
• Molecular Weight: 996.19 g/mol
• Exact Mass: 994.42
• IUPAC Name: 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1.N[C@H]1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1
• InChI: InChI=1S/C27H38ClN5O3S.C22H30ClN5OS/c1-27(2,3)36-26(34)31-20-4-8-33(15-20)9-5-21-16-37-25(30-21)23-13-17-12-18(28)14-22(24(17)32-23)29-19-6-10-35-11-7-19;23-15-9-14-10-20(27-21(14)19(11-15)25-17-3-7-29-8-4-17)22-26-18(13-30-22)2-6-28-5-1-16(24)12-28/h12-14,19-21,29,32H,4-11,15-16H2,1-3H3,(H,31,34);9-11,16-18,25,27H,1-8,12-13,24H2/t20-,21+;16-,18+/m00/s1
• InChIKey: JNDXFILTIGKBBK-RTKXYKFYSA-N
• XLogP: 8.96
• TPSA: 169.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	996.19
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate (CID 87482765) is 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1.N[C@H]1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1.

What is the InChIKey of 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is JNDXFILTIGKBBK-RTKXYKFYSA-N. The full InChI is InChI=1S/C27H38ClN5O3S.C22H30ClN5OS/c1-27(2,3)36-26(34)31-20-4-8-33(15-20)9-5-21-16-37-25(30-21)23-13-17-12-18(28)14-22(24(17)32-23)29-19-6-10-35-11-7-19;23-15-9-14-10-20(27-21(14)19(11-15)25-17-3-7-29-8-4-17)22-26-18(13-30-22)2-6-28-5-1-16(24)12-28/h12-14,19-21,29,32H,4-11,15-16H2,1-3H3,(H,31,34);9-11,16-18,25,27H,1-8,12-13,24H2/t20-,21+;16-,18+/m00/s1.

What are the key properties of 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate?

2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 996.19 g/mol, XLogP of 8.96, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[2-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-chloro-N-(oxan-4-yl)-1H-indol-7-amine;tert-butyl N-[(3S)-1-[2-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 87482765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).